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PUBCHEM-ZINC00277758

 MMsINC code: MMs02649247
Type: Neutral
Formula: C10H7NO2S
SMILES:   S(C(=O)c1occc1)c1ncccc1
InChI:   InChI=1/C10H7NO2S/c12-10(8-4-3-7-13-8)14-9-5-1-2-6-11-9/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.237 g/mol  logS: -3.36618  SlogP: 2.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.78626e-07  Sterimol/B1: 2.18475  Sterimol/B2: 2.18525  Sterimol/B3: 3.17624
  Sterimol/B4: 4.67346  Sterimol/L: 13.5639 
 
 Surface and Volume Properties
  Accessible surface: 398.867  Positive charged surface: 205.715  Negative charged surface: 193.152  Volume: 183.5
  Hydrophobic surface: 317.099  Hydrophilic surface: 81.768
 
 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.