Molecule Details

O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1
Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1
MW: 314.03
Fraction sp3: 0.07
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 59.29
cLogP: 3.19
Covalent Warhead:
Covalent Fragment:

aminothiazole

Cn1c(NC(=O)Cc2csc3nccn23)nc2ccc(F)cc21

WIL-UNI-d4749f31-17
0.467

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.409

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.324

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.324

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.320

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.295

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.291

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.274

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.274

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.272

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.272

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.270

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.265

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.260

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.260

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.258

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.255

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.253

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NCCc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-99
0.253

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.252

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.248

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.248

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.248

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.247

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.247

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.245

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.245

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.242

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.242

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.240

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.240

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1

RAM-SYN-2a37ce6c-7
0.240

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.239

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.238

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.238

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Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-18
0.237

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.236

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.236

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-17
0.235

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Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1

MAR-TRE-67513f76-22
0.233

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.232

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.232

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.230

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.226

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CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.225

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.224

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.220

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

MAT-POS-b5746674-21
0.220

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O=C(Cc1cccc(Cl)c1)Nc1ncns1

PET-UNK-158bee2a-4
0.220

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.220

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O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O

VLA-UNK-c3e99b7a-5
0.219

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O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23
0.219

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O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.219

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.219

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.219

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CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.217

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CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1

WIL-UNI-d4749f31-35
0.217

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1

DAR-DIA-842b4336-24
0.216

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1

RAM-SYN-2a37ce6c-6
0.216

View
Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.216

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.215

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.215

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.215

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.214

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.214

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.212

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.212

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O=C(Cc1csc(NC(=O)c2ccccc2F)n1)Nc1cccnc1

MAR-TRE-2fd8122f-53
0.211

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.211

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.210

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.210

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.210

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O=C(Cc1cccc(Cl)c1)Nc1cc2nccn2cn1

JIN-POS-6dc588a4-17
0.208

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

EDJ-MED-50fe53e8-4
0.208

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12

EDJ-MED-c8e7a002-14
0.208

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

BEN-DND-02317c5c-9
0.208

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O=C(Cc1cccc(Cl)c1)Nc1cnc2cnccn12

EDJ-MED-6e43a462-5
0.206

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.206

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CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.206

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Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1

MAR-TRE-67513f76-25
0.206

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ncccn12

EDJ-MED-6e43a462-4
0.206

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccncn12

EDJ-MED-6e43a462-6
0.206

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.206

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.206

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Nc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cn1

MAR-TRE-67513f76-35
0.206

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.205

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.205

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O=C(Cc1cc(Cl)cc(Cl)c1)Nc1nncs1

JAG-UCB-cedd89ab-3
0.205

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.204

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.204

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O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12

RUB-POS-1325a9ea-8
0.204

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CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.204

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.204

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.204

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Cc1nc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2s1

WIL-UNI-2a57d06c-35
0.204

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.202

View
O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-12
0.202

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Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.202

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COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1

GAB-REV-70cc3ca5-15
0.202

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O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.202

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Discussion: