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PUBCHEM-ZINC02534117

 MMsINC code: MMs02896213
Type: Neutral
Formula: C12H14S
SMILES:   s1cc(c2c1cccc2)CC(C)C
InChI:   InChI=1/C12H14S/c1-9(2)7-10-8-13-12-6-4-3-5-11(10)12/h3-6,8-9H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -4.59144  SlogP: 4.09977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957463  Sterimol/B1: 2.40705  Sterimol/B2: 4.06316  Sterimol/B3: 4.10103
  Sterimol/B4: 4.98423  Sterimol/L: 11.6433 
 
 Surface and Volume Properties
  Accessible surface: 391.383  Positive charged surface: 222.235  Negative charged surface: 165.521  Volume: 199.375
  Hydrophobic surface: 352.375  Hydrophilic surface: 39.008
 
 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.