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PUBCHEM-ZINC00332848

 MMsINC code: MMs02657031
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1c(CC(OCC)=O)c(nc1C)C
InChI:   InChI=1/C9H13NO2S/c1-4-12-9(11)5-8-6(2)10-7(3)13-8/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.48352  SlogP: 1.86551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677881  Sterimol/B1: 2.86699  Sterimol/B2: 3.44452  Sterimol/B3: 3.72436
  Sterimol/B4: 4.92235  Sterimol/L: 14.0012 
 
 Surface and Volume Properties
  Accessible surface: 424.398  Positive charged surface: 276.225  Negative charged surface: 148.174  Volume: 191.625
  Hydrophobic surface: 357.555  Hydrophilic surface: 66.843
 
 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.