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MAYBRIDGE-ZINC00134475

 MMsINC code: MMs02137980
Type: Neutral
Formula: C14H14O2S
SMILES:   S(c1ccccc1CO)c1ccccc1CO
InChI:   InChI=1/C14H14O2S/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(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)=56.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.33 g/mol  logS: -3.77218  SlogP: 3.3552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242612  Sterimol/B1: 2.31356  Sterimol/B2: 2.44236  Sterimol/B3: 5.64644
  Sterimol/B4: 5.93099  Sterimol/L: 12.9209 
 
 Surface and Volume Properties
  Accessible surface: 453.261  Positive charged surface: 279.575  Negative charged surface: 173.686  Volume: 238.375
  Hydrophobic surface: 324.777  Hydrophilic surface: 128.484
 
 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.