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PUBCHEM-ZINC06069918

 MMsINC code: MMs03522811
Type: Neutral
Formula: C8H9NOS
SMILES:   S(=O)=Nc1cc(cc(c1)C)C
InChI:   InChI=1/C8H9NOS/c1-6-3-7(2)5-8(4-6)9-11-10/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -3.0567  SlogP: 2.65174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354997  Sterimol/B1: 1.98562  Sterimol/B2: 2.51213  Sterimol/B3: 2.51486
  Sterimol/B4: 7.10386  Sterimol/L: 10.9409 
 
 Surface and Volume Properties
  Accessible surface: 357.463  Positive charged surface: 203.173  Negative charged surface: 154.29  Volume: 157.75
  Hydrophobic surface: 247.269  Hydrophilic surface: 110.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.