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NCID-ZINC01677282

 MMsINC code: MMs02312330
Type: Neutral
Formula: C12H10O2S2
SMILES:   S(Sc1ccccc1O)c1ccccc1O
InChI:   InChI=1/C12H10O2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -4.61004  SlogP: 3.8972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143029  Sterimol/B1: 2.26384  Sterimol/B2: 3.00838  Sterimol/B3: 4.97744
  Sterimol/B4: 5.44094  Sterimol/L: 12.541 
 
 Surface and Volume Properties
  Accessible surface: 441.703  Positive charged surface: 214.486  Negative charged surface: 227.217  Volume: 222.5
  Hydrophobic surface: 351.437  Hydrophilic surface: 90.266
 
 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.