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PUBCHEM-ZINC06594889

 MMsINC code: MMs03813247
Type: Neutral
Formula: C10H16NO2S+
SMILES:   s1c(C)c([n+](CC(OCC)=O)c1C)C
InChI:   InChI=1/C10H16NO2S/c1-5-13-10(12)6-11-7(2)8(3)14-9(11)4/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -1.47858  SlogP: 1.79036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883971  Sterimol/B1: 2.97222  Sterimol/B2: 3.32095  Sterimol/B3: 3.34496
  Sterimol/B4: 6.051  Sterimol/L: 13.4288 
 
 Surface and Volume Properties
  Accessible surface: 438.291  Positive charged surface: 281.33  Negative charged surface: 156.961  Volume: 211.5
  Hydrophobic surface: 379.623  Hydrophilic surface: 58.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.