Molecule Details

JOH-MR_-42fa5481-1 View Submission
C=CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1
Molecular Properties
SMILES:
C=CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1
MW: 378.07
Fraction sp3: 0.24
HBA: 6
HBD: 0
Rotatable Bonds: 6
TPSA: 68.2
cLogP: 3.39
Covalent Warhead: ✔️
Covalent Fragment: ✗

Activated double bonds (3)

Filter10_Terminal_vinyl

Filter88_ene_sulfone

Hetero_hetero

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)F)cc1OC

JOH-MR_-42fa5481-2
0.736

View
C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.600

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.561

View
C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-5
0.542

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC

NIM-UNI-13494739-3
0.541

View
C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-4
0.535

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)/C(C#N)=C\C2CC2)cc1OC

JOH-MR_-42fa5481-6
0.505

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC

MAR-LAB-ff9967db-37
0.469

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

TAT-ENA-80bfd3e5-9
0.447

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

NIM-UNI-13494739-4
0.447

View
COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.443

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F

NIM-UNI-13494739-1
0.433

View
COc1ccc(C2CC(c3cncs3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-10
0.413

View
COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-3
0.387

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC

MED-COV-4280ac29-30
0.385

View
COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.372

View
COc1ccc(C2CC(c3cnc[nH]3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-12
0.368

View
COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.354

View
COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.351

View
COc1ccc(C2CC(c3cncn3C)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-13
0.351

View
COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.343

View
COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.340

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1COc1cccc([N+](=O)[O-])c1

MAR-LAB-ff9967db-36
0.339

View
O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1

NIM-UNI-13494739-9
0.329

View
COc1ccc(-c2nc(-c3cccs3)cn2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-8
0.326

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.324

View
CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-4
0.323

View
COc1cc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCl)ccc1O

MAR-LAB-efb042c5-3
0.316

View
O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1

NIM-UNI-13494739-10
0.290

View
COc1cc(Cl)cc2c1ccn2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-6
0.276

View
COc1cc2c(cc1OC)C(c1cccs1)N(S(N)(=O)=O)CC2

JAR-KUA-8c13982c-19
0.266

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COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(O)c(O)cc32)cc1OC

MAR-TRE-e86a56b5-1
0.263

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COc1ccc(C2CC2C(F)c2ccccn2)cc1OC

JON-UNI-93996c9d-11
0.258

View
Clc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1

JAR-KUA-8c13982c-11
0.257

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COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12

UNK-UNK-2ede4078-84
0.252

View
COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC

MAR-TRE-e86a56b5-7
0.241

View
COc1cc(Cl)cc2c1[nH]c(=O)n2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-4
0.241

View
CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1

UNK-UNK-2ede4078-68
0.240

View
O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1

NIM-UNI-13494739-6
0.237

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.237

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.235

View
C=CCn1c(=O)[nH]c(O)c(C2=NN(C)C(c3cc(OC)c(OC)c(OC)c3)C2)c1=O

MAT-POS-b5746674-96
0.234

View
COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.230

View
O=C(CCl)N1N=C(c2cccc(F)c2)CC1c1cccs1

UNK-UNK-2ede4078-67
0.230

View
COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1

UNK-UNK-2ede4078-58
0.229

View
COc1cc(Cl)cc2c1nnn2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-2
0.229

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-7
0.229

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-17
0.229

View
Cc1cccc(C2CC(c3ccc4c(c3)OCO4)=NN2S(C)(=O)=O)c1

JAR-KUA-8c13982c-12
0.226

View
COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.224

View
COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.224

View
COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.221

View
COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC

MAR-TRE-4b834d9a-98
0.220

View
O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.220

View
COc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1

MAR-TRE-fd17a9b8-93
0.219

View
COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

AGN-NEW-95323f67-3
0.218

View
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-9315dc74-6
0.218

View
COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC

JON-UNI-93996c9d-9
0.218

View
COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

AGN-NEW-9315dc74-2
0.218

View
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-95323f67-4
0.218

View
O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.218

View
COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.216

View
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-47
0.214

View
COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.213

View
C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.213

View
C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.213

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CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1

MAT-POS-b5746674-79
0.212

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC

KEI-TRE-d5e2018a-39
0.211

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.211

View
Cn1c(O)c(C2=NNC(c3cccs3)C2)c(=O)n(C)c1=O

MAT-POS-b5746674-94
0.210

View
CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-6435e6c2-1
0.209

View
COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.208

View
CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.207

View
COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.207

View
COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-4
0.206

View
CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.206

View
COc1ccc(CNCCc2cn3ccsc3n2)cc1OC(F)F

WIL-UNI-d4749f31-44
0.205

View
Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-1
0.204

View
COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.204

View
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1cccs1

MAT-POS-b5746674-89
0.204

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-48
0.203

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.203

View
COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)OCC5COCCCC(=O)N4C3)cc(-c3cccs3)nc2c1

ARI-TAT-5792557e-10
0.203

View
COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.202

View
COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.202

View
COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3ccccc3c1=O)[C@@H](C(=O)O)C2

MAR-TRE-e86a56b5-29
0.202

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-18
0.202

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1OC

MAR-TRE-d0525fbf-70
0.202

View
COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-2
0.200

View
COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.200

View
NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCc2sccc2C1c1cccs1

RED-RED-10c9212c-51
0.200

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3
0.200

View
COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.200

View
COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC

KEI-TRE-d5e2018a-80
0.200

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

MAR-TRE-6a44bbf2-52
0.200

View
COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.200

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

AAR-POS-d2a4d1df-22
0.200

View
COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

MAR-TRE-3159af1a-88
0.198

View
C=C(F)S1=NN(C(=O)c2ccccn2)CC(O)(F)C1c1ccc(SC)c(OC)c1

JON-UNI-93996c9d-8
0.198

View
C=CS(=O)(=O)N1CCN([C@@H](c2cc(Cl)cc(CCS(N)(=O)=O)c2)c2cccs2)CC1

SEA-TRI-6cb4f71a-1
0.198

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Discussion:

Contributor: John SPENCER, Mr - Fri, 15 May 2020 11:48:26 +0000