Molecule Details

MAK-UNK-ed378e62-33 View Submission
N#Cc1ncc(Sc2ccsc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Sc2ccsc2)cn1
MW: 218.99
Fraction sp3: 0.0
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 49.57
cLogP: 2.56
Covalent Warhead: ✗
Covalent Fragment: ✔️

CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.511

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.510

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.462

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.438

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.431

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.431

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.419

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.404

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.396

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.349

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.349

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.327

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.327

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.325

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.321

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.318

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.318

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.318

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.298

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.298

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.298

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.298

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.298

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.288

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.281

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.278

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.278

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.275

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.274

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.274

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.270

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.267

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.267

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.259

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.259

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.256

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.254

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.250

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.250

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.246

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.246

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.242

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.241

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.240

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.234

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.233

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.232

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.222

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.220

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.218

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.218

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.216

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.215

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.215

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.214

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.213

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.210

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.208

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.203

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.200

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.200

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.200

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.198

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.197

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.197

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.197

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.197

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.197

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.196

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.194

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.190

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.188

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.187

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.186

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.185

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-37
0.184

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.184

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.182

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.182

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.180

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.180

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.180

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.179

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.179

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.179

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.177

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.177

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.176

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.176

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.176

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.176

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.175

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.175

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.175

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.175

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.174

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.173

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.173

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.173

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.172

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000