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NCID-ZINC01704973

 MMsINC code: MMs02333629
Type: Neutral
Formula: C14H14OS
SMILES:   S(CCOc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14OS/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.331 g/mol  logS: -4.251  SlogP: 3.8577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592948  Sterimol/B1: 2.3742  Sterimol/B2: 2.37708  Sterimol/B3: 3.7318
  Sterimol/B4: 4.15587  Sterimol/L: 16.5888 
 
 Surface and Volume Properties
  Accessible surface: 479.505  Positive charged surface: 260.697  Negative charged surface: 218.808  Volume: 234.75
  Hydrophobic surface: 437.611  Hydrophilic surface: 41.894
 
 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.