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PUBCHEM-ZINC05517137

 MMsINC code: MMs03295200
Type: Neutral
Formula: C12H8O3S
SMILES:   S1(Oc2c(-c3c1cccc3)cccc2)(=O)=O
InChI:   InChI=1/C12H8O3S/c13-16(14)12-8-4-2-6-10(12)9-5-1-3-7-11(9)15-16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.259 g/mol  logS: -4.26309  SlogP: 2.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234178  Sterimol/B1: 2.54337  Sterimol/B2: 2.65453  Sterimol/B3: 3.19952
  Sterimol/B4: 6.4888  Sterimol/L: 12.1403 
 
 Surface and Volume Properties
  Accessible surface: 387.738  Positive charged surface: 156.035  Negative charged surface: 221.898  Volume: 195
  Hydrophobic surface: 303.294  Hydrophilic surface: 84.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.