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ASINEX-ZINC00432150

 MMsINC code: MMs00134657
Type: Neutral
Formula: C12H7ClN2OS
SMILES:   Clc1ccc(cc1)-c1nc(on1)-c1sccc1
InChI:   InChI=1/C12H7ClN2OS/c13-9-5-3-8(4-6-9)11-14-12(16-15-11)10-2-1-7-17-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.72 g/mol  logS: -6.39441  SlogP: 4.1185  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.86315e-07  Sterimol/B1: 2.18319  Sterimol/B2: 2.18681  Sterimol/B3: 3.64895
  Sterimol/B4: 4.06451  Sterimol/L: 16.1092 
 
 Surface and Volume Properties
  Accessible surface: 457.967  Positive charged surface: 174.497  Negative charged surface: 283.47  Volume: 222.875
  Hydrophobic surface: 407  Hydrophilic surface: 50.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.