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ASINEX-ZINC03164880

 MMsINC code: MMs00287582
Type: Neutral
Formula: C10H7NO2S
SMILES:   S(c1ncccc1)c1oc(cc1)C=O
InChI:   InChI=1/C10H7NO2S/c12-7-8-4-5-10(13-8)14-9-3-1-2-6-11-9/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.237 g/mol  logS: -3.3522  SlogP: 2.6383  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.11605e-07  Sterimol/B1: 2.18416  Sterimol/B2: 2.18584  Sterimol/B3: 4.16692
  Sterimol/B4: 4.7038  Sterimol/L: 12.2225 
 
 Surface and Volume Properties
  Accessible surface: 387.65  Positive charged surface: 221.709  Negative charged surface: 165.941  Volume: 182.375
  Hydrophobic surface: 317.87  Hydrophilic surface: 69.78
 
 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.