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PUBCHEM-ZINC00330049

 MMsINC code: MMs02656353
Type: Neutral
Formula: C14H14O2S2
SMILES:   S(Sc1ccccc1CO)c1ccccc1CO
InChI:   InChI=1/C14H14O2S2/c15-9-11-5-1-3-7-13(11)17-18-14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -4.87598  SlogP: 4.0034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132147  Sterimol/B1: 2.26516  Sterimol/B2: 2.61565  Sterimol/B3: 5.43773
  Sterimol/B4: 6.17957  Sterimol/L: 13.8766 
 
 Surface and Volume Properties
  Accessible surface: 488.727  Positive charged surface: 276.656  Negative charged surface: 212.07  Volume: 255.375
  Hydrophobic surface: 378.234  Hydrophilic surface: 110.493
 
 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.