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CHEMBRIDGE-ZINC02360396

 MMsINC code: MMs00708204
Type: Neutral
Formula: C19H13ClN4O2S
SMILES:   Clc1ccc(N2C(=O)c3c(nc(SCc4ccccc4)nc3)NC2=O)cc1
InChI:   InChI=1/C19H13ClN4O2S/c20-13-6-8-14(9-7-13)24-17(25)15-10-21-18(22-16(15)23-19(24)26)27-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.858 g/mol  logS: -6.99522  SlogP: 4.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380197  Sterimol/B1: 3.62196  Sterimol/B2: 3.62369  Sterimol/B3: 3.74633
  Sterimol/B4: 4.28495  Sterimol/L: 21.9676 
 
 Surface and Volume Properties
  Accessible surface: 633.502  Positive charged surface: 323.63  Negative charged surface: 309.872  Volume: 341.375
  Hydrophobic surface: 461.059  Hydrophilic surface: 172.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.