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PUBCHEM-ZINC02167510

 MMsINC code: MMs02879251
Type: Neutral
Formula: C11H14S
SMILES:   S(CC(C)=C)c1ccccc1C
InChI:   InChI=1/C11H14S/c1-9(2)8-12-11-7-5-4-6-10(11)3/h4-7H,1,8H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -3.07993  SlogP: 3.66322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805148  Sterimol/B1: 1.969  Sterimol/B2: 3.33038  Sterimol/B3: 3.58822
  Sterimol/B4: 6.8004  Sterimol/L: 12.2802 
 
 Surface and Volume Properties
  Accessible surface: 408.202  Positive charged surface: 235.898  Negative charged surface: 172.304  Volume: 196.125
  Hydrophobic surface: 347.378  Hydrophilic surface: 60.824
 
 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.