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PUBCHEM-ZINC00399242

 MMsINC code: MMs02675089
Type: Neutral
Formula: C14H12O2S
SMILES:   S(C(OCc1ccccc1)=O)c1ccccc1
InChI:   InChI=1/C14H12O2S/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.314 g/mol  logS: -4.63831  SlogP: 4.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254555  Sterimol/B1: 3.18856  Sterimol/B2: 3.51566  Sterimol/B3: 3.66734
  Sterimol/B4: 3.7336  Sterimol/L: 16.3405 
 
 Surface and Volume Properties
  Accessible surface: 491.655  Positive charged surface: 249.453  Negative charged surface: 242.202  Volume: 236.875
  Hydrophobic surface: 410.059  Hydrophilic surface: 81.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.