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ENAMINE-ZINC00319396

 MMsINC code: MMs01228383
Type: Neutral
Formula: C13H10ClN3OS
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)CC#N
InChI:   InChI=1/C13H10ClN3OS/c14-10-3-1-9(2-4-10)7-11-8-16-13(19-11)17-12(18)5-6-15/h1-4,8H,5,7H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.762 g/mol  logS: -4.00777  SlogP: 3.23945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10206  Sterimol/B1: 3.10213  Sterimol/B2: 3.16736  Sterimol/B3: 4.77482
  Sterimol/B4: 5.10231  Sterimol/L: 16.522 
 
 Surface and Volume Properties
  Accessible surface: 508.99  Positive charged surface: 263.72  Negative charged surface: 245.27  Volume: 255.375
  Hydrophobic surface: 360.428  Hydrophilic surface: 148.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.