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CHEMBRIDGE-ZINC00254539

 MMsINC code: MMs00598400
Type: Neutral
Formula: C9H6O2S
SMILES:   S1c2c(cccc2)C(O)=CC1=O
InChI:   InChI=1/C9H6O2S/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.211 g/mol  logS: -2.50018  SlogP: 2.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82403e-07  Sterimol/B1: 2.1838  Sterimol/B2: 2.1862  Sterimol/B3: 2.94157
  Sterimol/B4: 5.28894  Sterimol/L: 10.562 
 
 Surface and Volume Properties
  Accessible surface: 336.142  Positive charged surface: 155.011  Negative charged surface: 181.131  Volume: 157.375
  Hydrophobic surface: 204.586  Hydrophilic surface: 131.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.