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ENAMINE-ZINC06788684

 MMsINC code: MMs01698324
Type: Neutral
Formula: C19H15ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)c2c3c([nH]c2)cccc3)n1C
InChI:   InChI=1/C19H15ClN4OS/c1-24-18(12-6-8-13(20)9-7-12)22-23-19(24)26-11-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.875 g/mol  logS: -7.30963  SlogP: 4.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00415216  Sterimol/B1: 2.07754  Sterimol/B2: 2.20928  Sterimol/B3: 2.58102
  Sterimol/B4: 6.43015  Sterimol/L: 22.0849 
 
 Surface and Volume Properties
  Accessible surface: 622.182  Positive charged surface: 303.206  Negative charged surface: 313.919  Volume: 340.875
  Hydrophobic surface: 476.758  Hydrophilic surface: 145.424
 
 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.