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CHEMBRIDGE-ZINC02498266

 MMsINC code: MMs00711706
Type: Neutral
Formula: C13H15N2O2S+
SMILES:   S(CCC)C1=[N+](C(O)=CC(=O)N1)c1ccccc1
InChI:   InChI=1/C13H14N2O2S/c1-2-8-18-13-14-11(16)9-12(17)15(13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.24433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -3.90019  SlogP: 2.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965739  Sterimol/B1: 3.62727  Sterimol/B2: 3.62779  Sterimol/B3: 4.14413
  Sterimol/B4: 6.88877  Sterimol/L: 12.64 
 
 Surface and Volume Properties
  Accessible surface: 485.133  Positive charged surface: 302.271  Negative charged surface: 182.862  Volume: 246.75
  Hydrophobic surface: 330.217  Hydrophilic surface: 154.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.