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PUBCHEM-ZINC01095305

 MMsINC code: MMs02768803
Type: Neutral
Formula: C11H16S
SMILES:   S(C(C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C11H16S/c1-9-5-7-10(8-6-9)12-11(2,3)4/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.86183  SlogP: 3.88562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896231  Sterimol/B1: 2.71213  Sterimol/B2: 3.61152  Sterimol/B3: 3.66129
  Sterimol/B4: 4.22052  Sterimol/L: 12.2331 
 
 Surface and Volume Properties
  Accessible surface: 396.275  Positive charged surface: 241.258  Negative charged surface: 155.017  Volume: 199
  Hydrophobic surface: 318.254  Hydrophilic surface: 78.021
 
 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.