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CHEMBRIDGE-ZINC01228052

 MMsINC code: MMs00691530
Type: Tautomer
Formula: C12H18S
SMILES:   Sc1cc(cc(C)c1C)C(C)(C)C
InChI:   InChI=1/C12H18S/c1-8-6-10(12(3,4)5)7-11(13)9(8)2/h6-7,13H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -5.05683  SlogP: 3.88964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119316  Sterimol/B1: 2.25105  Sterimol/B2: 3.55218  Sterimol/B3: 3.68271
  Sterimol/B4: 7.39013  Sterimol/L: 10.9428 
 
 Surface and Volume Properties
  Accessible surface: 417.397  Positive charged surface: 253.733  Negative charged surface: 163.664  Volume: 212.875
  Hydrophobic surface: 319.402  Hydrophilic surface: 97.995
 
 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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Parent related molecule:


MMs00691529
CHEMBRIDGE-ZINC01228052