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ASINEX-ZINC00190249

 MMsINC code: MMs00088544
Type: Neutral
Formula: C13H9ClN2S2
SMILES:   Clc1ccc(Nc2scc(n2)-c2sccc2)cc1
InChI:   InChI=1/C13H9ClN2S2/c14-9-3-5-10(6-4-9)15-13-16-11(8-18-13)12-2-1-7-17-12/h1-8H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.814 g/mol  logS: -5.22859  SlogP: 5.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150853  Sterimol/B1: 2.41742  Sterimol/B2: 3.02039  Sterimol/B3: 3.0508
  Sterimol/B4: 4.86567  Sterimol/L: 17.2939 
 
 Surface and Volume Properties
  Accessible surface: 488.357  Positive charged surface: 198.747  Negative charged surface: 289.609  Volume: 250
  Hydrophobic surface: 438.59  Hydrophilic surface: 49.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.