Molecule Details

MAR-TRE-fffca54f-98 View Submission
CC(=O)Nc1nnc(S(N)(=O)=O)s1
Molecular Properties
SMILES:
CC(=O)Nc1nnc(S(N)(=O)=O)s1
MW: 221.99
Fraction sp3: 0.25
HBA: 6
HBD: 2
Rotatable Bonds: 2
TPSA: 115.04
cLogP: -0.86
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4029778803
MolPort: MolPort-001-783-578

N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole

Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.270

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CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.269

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.264

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.254

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CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13
0.242

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.236

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CC(=O)Nc1cncc(N)c1

DAN-PUR-19f24f0c-1
0.235

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.235

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CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1

MAR-TRE-ebcc4ad6-20
0.234

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.233

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.232

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.231

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.231

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.230

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.222

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.218

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.217

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.214

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.213

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O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-27
0.212

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1

IAN-BAS-36ca50f1-1
0.211

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-3ab97369-15
0.206

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.206

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.206

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.206

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CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-4
0.206

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-13f611db-3
0.206

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.205

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CN(Cc1csc(S(N)(=O)=O)n1)C(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-10
0.205

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CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.203

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.203

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-3ab97369-16
0.203

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-57d71107-2
0.203

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1

CHR-SOS-1f323c23-12
0.203

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Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.203

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.200

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CC(=O)NCCN1C=CC2C=C(S(N)(=O)=O)C=CC21

SIM-DEM-5935bd74-8
0.200

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Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.200

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.200

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Cc1ccc(CC(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1

MAT-POS-b5746674-21
0.200

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CC(=O)N(c1ccccc1)c1nc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1

TAT-ENA-80bfd3e5-46
0.198

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCC1

CHR-SOS-1f323c23-9
0.198

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CC(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21

SIM-DEM-5935bd74-6
0.197

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Cc1ccncc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)cc1

PED-UNI-292b67d6-1
0.197

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CCc1nnc(NC(=O)C(C)C(C)NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-87
0.197

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CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.197

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Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.197

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.195

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CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-3
0.194

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.194

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.194

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.194

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COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.192

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C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.192

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)c2cncnc2)s1

MAR-TRE-799db12b-38
0.192

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.191

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.191

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CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21

MAR-TRE-fffca54f-88
0.191

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.190

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Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21

ASH-UNK-40b46b30-10
0.190

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CC(=O)Nc1nc2nc(C)cc(O)n2n1

MAR-TRE-f5c2d31c-98
0.190

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.190

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1

CHR-SOS-1f323c23-3
0.190

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Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CC1

CHR-SOS-1f323c23-11
0.190

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.190

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.190

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.190

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.190

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.190

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.190

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.190

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CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1

AAR-POS-dddeddbf-4
0.189

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CC(=O)Nc1ccc(CCNC(=O)NCc2nc(C)c(C)s2)cc1

AAR-UNI-c25c2f1e-90
0.189

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COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-58
0.189

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CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.189

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.189

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Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.189

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.189

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CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-4
0.188

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NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-6
0.188

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.188

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.188

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CS(=O)(=O)c1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-56
0.188

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.188

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Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.188

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.188

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-11
0.187

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.186

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.186

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.186

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.186

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.186

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-e960e883-5
0.186

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Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-1f323c23-8
0.186

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.186

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.186

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CC(=O)NCc1ccc(-c2csc(NC(=O)c3cncnc3)n2)s1

MAR-TRE-a9136c7b-73
0.185

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.185

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.185

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.185

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000