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PUBCHEM-ZINC02003120

 MMsINC code: MMs02844742
Type: Neutral
Formula: C11H16S
SMILES:   S(CC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C11H16S/c1-9(2)8-12-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.61095  SlogP: 3.74312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390548  Sterimol/B1: 2.93341  Sterimol/B2: 2.99883  Sterimol/B3: 3.02225
  Sterimol/B4: 4.79692  Sterimol/L: 13.5999 
 
 Surface and Volume Properties
  Accessible surface: 417.398  Positive charged surface: 256.226  Negative charged surface: 161.173  Volume: 200.25
  Hydrophobic surface: 349.594  Hydrophilic surface: 67.804
 
 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.