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PUBCHEM-ZINC05485687

 MMsINC code: MMs03283139
Type: Neutral
Formula: C13H12OS
SMILES:   S(Cc1ccccc1O)c1ccccc1
InChI:   InChI=1/C13H12OS/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9,14H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.304 g/mol  logS: -3.81223  SlogP: 3.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864964  Sterimol/B1: 3.42314  Sterimol/B2: 3.65191  Sterimol/B3: 4.05309
  Sterimol/B4: 4.22005  Sterimol/L: 14.5064 
 
 Surface and Volume Properties
  Accessible surface: 436.331  Positive charged surface: 230.818  Negative charged surface: 205.513  Volume: 215.75
  Hydrophobic surface: 366.411  Hydrophilic surface: 69.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.