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PUBCHEM-ZINC02770684

 MMsINC code: MMs02921275
Type: Neutral
Formula: C8H9NOS
SMILES:   s1cccc1C(=O)NC1CC1
InChI:   InChI=1/C8H9NOS/c10-8(9-6-3-4-6)7-2-1-5-11-7/h1-2,5-6H,3-4H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -1.89006  SlogP: 1.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430896  Sterimol/B1: 2.74775  Sterimol/B2: 2.91398  Sterimol/B3: 3.52525
  Sterimol/B4: 3.86464  Sterimol/L: 11.9285 
 
 Surface and Volume Properties
  Accessible surface: 362.869  Positive charged surface: 183.704  Negative charged surface: 179.165  Volume: 160.75
  Hydrophobic surface: 273.498  Hydrophilic surface: 89.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.