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PUBCHEM-ZINC05005434

 MMsINC code: MMs03188784
Type: Neutral
Formula: C10H13N3O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(NC(=O)C)cc1[N+](=O)[O-])C
InChI:   InChI=1/C10H13N3O5S/c1-7(14)11-8-4-5-9(10(6-8)13(15)16)12(2)19(3,17)18/h4-6H,1-3H3,(H,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.296 g/mol  logS: -2.29812  SlogP: 0.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964678  Sterimol/B1: 3.48837  Sterimol/B2: 3.7075  Sterimol/B3: 4.1091
  Sterimol/B4: 5.9205  Sterimol/L: 13.6711 
 
 Surface and Volume Properties
  Accessible surface: 465.377  Positive charged surface: 251.849  Negative charged surface: 213.528  Volume: 236.625
  Hydrophobic surface: 300.483  Hydrophilic surface: 164.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.