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PUBCHEM-ZINC06485335

 MMsINC code: MMs03761475
Type: Neutral
Formula: C8H9NOS
SMILES:   S(CC(=O)c1cccnc1)C
InChI:   InChI=1/C8H9NOS/c1-11-6-8(10)7-3-2-4-9-5-7/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -1.42353  SlogP: 1.6273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175913  Sterimol/B1: 2.37397  Sterimol/B2: 2.37644  Sterimol/B3: 3.40788
  Sterimol/B4: 3.97579  Sterimol/L: 12.7243 
 
 Surface and Volume Properties
  Accessible surface: 360.559  Positive charged surface: 220.57  Negative charged surface: 139.989  Volume: 159.75
  Hydrophobic surface: 270.555  Hydrophilic surface: 90.004
 
 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.