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ASINEX-ZINC03899249

 MMsINC code: MMs00292776
Type: Neutral
Formula: C11H7ClN2O3S
SMILES:   Clc1cc2OCOc2cc1\C=C/1\SC(NC\1=O)=N
InChI:   InChI=1/C11H7ClN2O3S/c12-6-3-8-7(16-4-17-8)1-5(6)2-9-10(15)14-11(13)18-9/h1-3H,4H2,(H2,13,14,15)/b9-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.707 g/mol  logS: -3.98081  SlogP: 2.20737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415169  Sterimol/B1: 2.43482  Sterimol/B2: 3.23714  Sterimol/B3: 3.62225
  Sterimol/B4: 5.92011  Sterimol/L: 13.6524 
 
 Surface and Volume Properties
  Accessible surface: 446.403  Positive charged surface: 225.032  Negative charged surface: 221.371  Volume: 221
  Hydrophobic surface: 215.2  Hydrophilic surface: 231.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.