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PUBCHEM-ZINC05350947

 MMsINC code: MMs03245571
Type: Neutral
Formula: C13H18S
SMILES:   S(C)c1ccc(cc1)C(C(C)(C)C)=C
InChI:   InChI=1/C13H18S/c1-10(13(2,3)4)11-6-8-12(14-5)9-7-11/h6-9H,1H2,2-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.353 g/mol  logS: -5.37903  SlogP: 4.4678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120169  Sterimol/B1: 3.28879  Sterimol/B2: 3.76129  Sterimol/B3: 3.98651
  Sterimol/B4: 4.477  Sterimol/L: 13.4792 
 
 Surface and Volume Properties
  Accessible surface: 436.101  Positive charged surface: 247.364  Negative charged surface: 188.737  Volume: 227.625
  Hydrophobic surface: 316.537  Hydrophilic surface: 119.564
 
 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.