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PUBCHEM-ZINC04671209

 MMsINC code: MMs03151219
Type: Neutral
Formula: C9H14NO2S+
SMILES:   s1cc([n+](CC(OCC)=O)c1C)C
InChI:   InChI=1/C9H14NO2S/c1-4-12-9(11)5-10-7(2)6-13-8(10)3/h6H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.282 g/mol  logS: -1.16519  SlogP: 1.48194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0941064  Sterimol/B1: 3.006  Sterimol/B2: 3.24139  Sterimol/B3: 4.33918
  Sterimol/B4: 5.04547  Sterimol/L: 12.5366 
 
 Surface and Volume Properties
  Accessible surface: 414.391  Positive charged surface: 258.093  Negative charged surface: 156.298  Volume: 195.75
  Hydrophobic surface: 355.723  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.