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ENAMINE-ZINC05391921

 MMsINC code: MMs01609412
Type: Neutral
Formula: C18H13ClN4O2S
SMILES:   Clc1cc(ccc1)-c1oc(SC(C(=O)Nc2ccc(cc2)C#N)C)nn1
InChI:   InChI=1/C18H13ClN4O2S/c1-11(16(24)21-15-7-5-12(10-20)6-8-15)26-18-23-22-17(25-18)13-3-2-4-14(19)9-13/h2-9,11H,1H3,(H,21,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=82.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.847 g/mol  logS: -8.38391  SlogP: 4.38098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024413  Sterimol/B1: 2.21129  Sterimol/B2: 2.72189  Sterimol/B3: 4.8319
  Sterimol/B4: 5.82534  Sterimol/L: 22.3593 
 
 Surface and Volume Properties
  Accessible surface: 639.94  Positive charged surface: 286.881  Negative charged surface: 353.059  Volume: 338.625
  Hydrophobic surface: 408.682  Hydrophilic surface: 231.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.