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PUBCHEM-ZINC05738912

 MMsINC code: MMs03367318
Type: Neutral
Formula: C10H13N2O3S+
SMILES:   S(O)(=O)(=O)c1[n+](c2c([nH]1)cccc2)CCC
InChI:   InChI=1/C10H12N2O3S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-6H,2,7H2,1H3,(H,13,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.291 g/mol  logS: -2.85499  SlogP: 0.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739749  Sterimol/B1: 2.33563  Sterimol/B2: 2.41312  Sterimol/B3: 3.75118
  Sterimol/B4: 7.62307  Sterimol/L: 11.7431 
 
 Surface and Volume Properties
  Accessible surface: 421.752  Positive charged surface: 249.214  Negative charged surface: 172.538  Volume: 209.5
  Hydrophobic surface: 242.363  Hydrophilic surface: 179.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.