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ENAMINE-ZINC04204343

 MMsINC code: MMs01533316
Type: Tautomer
Formula: C11H16S
SMILES:   Sc1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C11H16S/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -4.14556  SlogP: 3.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722051  Sterimol/B1: 1.969  Sterimol/B2: 2.45677  Sterimol/B3: 2.56055
  Sterimol/B4: 8.21513  Sterimol/L: 9.50541 
 
 Surface and Volume Properties
  Accessible surface: 381.7  Positive charged surface: 228.618  Negative charged surface: 153.082  Volume: 195.75
  Hydrophobic surface: 344.672  Hydrophilic surface: 37.028
 
 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:


MMs01533315
ENAMINE-ZINC04204343