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CHEMDIV-ZINC01226854

 MMsINC code: MMs00864523
Type: Neutral
Formula: C12H16S
SMILES:   S1CCC(CC1C)c1ccccc1
InChI:   InChI=1/C12H16S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.16594  SlogP: 3.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194789  Sterimol/B1: 2.39973  Sterimol/B2: 3.41205  Sterimol/B3: 3.43673
  Sterimol/B4: 5.40207  Sterimol/L: 11.8456 
 
 Surface and Volume Properties
  Accessible surface: 398.948  Positive charged surface: 249.768  Negative charged surface: 149.18  Volume: 204.25
  Hydrophobic surface: 340.832  Hydrophilic surface: 58.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.