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NCID-ZINC01704008

 MMsINC code: MMs02332923
Type: Neutral
Formula: C11H12S
SMILES:   s1c2c(cc1C(C)C)cccc2
InChI:   InChI=1/C11H12S/c1-8(2)11-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -3.60224  SlogP: 4.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922622  Sterimol/B1: 2.37433  Sterimol/B2: 3.83087  Sterimol/B3: 4.06931
  Sterimol/B4: 4.87361  Sterimol/L: 11.856 
 
 Surface and Volume Properties
  Accessible surface: 379.626  Positive charged surface: 216.447  Negative charged surface: 157.594  Volume: 184.75
  Hydrophobic surface: 339.813  Hydrophilic surface: 39.813
 
 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.