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PUBCHEM-ZINC02173396

 MMsINC code: MMs02881077
Type: Neutral
Formula: C10H14S
SMILES:   S(CCC)c1ccc(cc1)C
InChI:   InChI=1/C10H14S/c1-3-8-11-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.40918  SlogP: 3.49712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226046  Sterimol/B1: 2.375  Sterimol/B2: 2.51221  Sterimol/B3: 2.89206
  Sterimol/B4: 4.97186  Sterimol/L: 13.6859 
 
 Surface and Volume Properties
  Accessible surface: 395.03  Positive charged surface: 241.231  Negative charged surface: 153.799  Volume: 182.75
  Hydrophobic surface: 337.861  Hydrophilic surface: 57.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.