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CHEMBRIDGE-ZINC04155410

 MMsINC code: MMs00763787
Type: Neutral
Formula: C14H18S
SMILES:   S1CC2C(CCCC2)C1c1ccccc1
InChI:   InChI=1/C14H18S/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -4.23464  SlogP: 4.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249479  Sterimol/B1: 3.17848  Sterimol/B2: 4.23527  Sterimol/B3: 4.80862
  Sterimol/B4: 5.16395  Sterimol/L: 11.1726 
 
 Surface and Volume Properties
  Accessible surface: 417.191  Positive charged surface: 282.614  Negative charged surface: 134.577  Volume: 229.75
  Hydrophobic surface: 377.081  Hydrophilic surface: 40.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.