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ENAMINE-ZINC02649462

 MMsINC code: MMs01274342
Type: Neutral
Formula: C13H7ClN6S2
SMILES:   Clc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1
InChI:   InChI=1/C13H7ClN6S2/c14-8-1-3-9(4-2-8)20-13(17-18-19-20)22-12-10-5-6-21-11(10)15-7-16-12/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.826 g/mol  logS: -6.71367  SlogP: 3.4716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190124  Sterimol/B1: 2.15169  Sterimol/B2: 3.32882  Sterimol/B3: 4.46683
  Sterimol/B4: 5.86786  Sterimol/L: 15.8036 
 
 Surface and Volume Properties
  Accessible surface: 522.925  Positive charged surface: 191.707  Negative charged surface: 291.722  Volume: 275.75
  Hydrophobic surface: 411.413  Hydrophilic surface: 111.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.