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NCID-ZINC00123592

 MMsINC code: MMs02213485
Type: Neutral
Formula: C9H10N2O6S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O6S/c12-9(13)5-6-10-18(16,17)8-3-1-7(2-4-8)11(14)15/h1-4,10H,5-6H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -1.89085  SlogP: 0.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102917  Sterimol/B1: 2.32033  Sterimol/B2: 4.63204  Sterimol/B3: 4.86289
  Sterimol/B4: 4.894  Sterimol/L: 14.0164 
 
 Surface and Volume Properties
  Accessible surface: 452.166  Positive charged surface: 200.157  Negative charged surface: 252.009  Volume: 212.5
  Hydrophobic surface: 187.668  Hydrophilic surface: 264.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02213486
NCID-ZINC00123592