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ASINEX-ZINC00308774

 MMsINC code: MMs00115528
Type: Neutral
Formula: C11H8O2S
SMILES:   S(c1ccccc1)c1oc(cc1)C=O
InChI:   InChI=1/C11H8O2S/c12-8-9-6-7-11(13-9)14-10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.249 g/mol  logS: -4.29908  SlogP: 3.2433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143203  Sterimol/B1: 3.60836  Sterimol/B2: 3.70016  Sterimol/B3: 3.93914
  Sterimol/B4: 5.15662  Sterimol/L: 11.7193 
 
 Surface and Volume Properties
  Accessible surface: 406.795  Positive charged surface: 215.304  Negative charged surface: 191.49  Volume: 189.5
  Hydrophobic surface: 338.904  Hydrophilic surface: 67.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.