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ASINEX-ZINC04386576

 MMsINC code: MMs00331227
Type: Neutral
Formula: C12H9ClN4OS2
SMILES:   Clc1cc2nc(SCC(=O)Nc3sccn3)[nH]c2cc1
InChI:   InChI=1/C12H9ClN4OS2/c13-7-1-2-8-9(5-7)16-12(15-8)20-6-10(18)17-11-14-3-4-19-11/h1-5H,6H2,(H,15,16)(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.816 g/mol  logS: -5.62981  SlogP: 3.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249565  Sterimol/B1: 2.37465  Sterimol/B2: 2.37547  Sterimol/B3: 4.07907
  Sterimol/B4: 4.69978  Sterimol/L: 18.0104 
 
 Surface and Volume Properties
  Accessible surface: 534.324  Positive charged surface: 264.665  Negative charged surface: 269.659  Volume: 266
  Hydrophobic surface: 367.571  Hydrophilic surface: 166.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.