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OAKWOOD-ZINC04312907

 MMsINC code: MMs02553197
Type: Neutral
Formula: C9H6O2S
SMILES:   s1cccc1-c1oc(cc1)C=O
InChI:   InChI=1/C9H6O2S/c10-6-7-3-4-8(11-7)9-2-1-5-12-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.211 g/mol  logS: -3.16029  SlogP: 2.8206  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.44526e-07  Sterimol/B1: 2.18498  Sterimol/B2: 2.18502  Sterimol/B3: 3.21461
  Sterimol/B4: 4.75809  Sterimol/L: 12.2254 
 
 Surface and Volume Properties
  Accessible surface: 357.095  Positive charged surface: 172.489  Negative charged surface: 184.605  Volume: 158.75
  Hydrophobic surface: 281.714  Hydrophilic surface: 75.381
 
 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.