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PUBCHEM-ZINC03634352

 MMsINC code: MMs03028854
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1cc(nc1CCC)C(OCC)=O
InChI:   InChI=1/C9H13NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.82565  SlogP: 2.27227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419175  Sterimol/B1: 2.43564  Sterimol/B2: 2.54532  Sterimol/B3: 3.08662
  Sterimol/B4: 6.42361  Sterimol/L: 13.5233 
 
 Surface and Volume Properties
  Accessible surface: 432.401  Positive charged surface: 279.215  Negative charged surface: 153.186  Volume: 190.625
  Hydrophobic surface: 332.379  Hydrophilic surface: 100.022
 
 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.