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NCID-ZINC01574915

 MMsINC code: MMs02233902
Type: Neutral
Formula: C11H12OS
SMILES:   S(C(=O)C=C(C)C)c1ccccc1
InChI:   InChI=1/C11H12OS/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -3.95062  SlogP: 3.2715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929419  Sterimol/B1: 2.16096  Sterimol/B2: 2.58374  Sterimol/B3: 4.41342
  Sterimol/B4: 4.86222  Sterimol/L: 13.2965 
 
 Surface and Volume Properties
  Accessible surface: 414.898  Positive charged surface: 227.304  Negative charged surface: 187.595  Volume: 195.375
  Hydrophobic surface: 359.42  Hydrophilic surface: 55.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.