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PUBCHEM-ZINC05517317

 MMsINC code: MMs03295249
Type: Neutral
Formula: C9H9NOS
SMILES:   S1CC(N)C(=O)c2c1cccc2
InChI:   InChI=1/C9H9NOS/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7H,5,10H2/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -2.55139  SlogP: 1.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398617  Sterimol/B1: 2.92113  Sterimol/B2: 2.93265  Sterimol/B3: 2.96478
  Sterimol/B4: 5.28313  Sterimol/L: 11.0502 
 
 Surface and Volume Properties
  Accessible surface: 351.22  Positive charged surface: 201.429  Negative charged surface: 149.791  Volume: 164.375
  Hydrophobic surface: 220.174  Hydrophilic surface: 131.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.