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PUBCHEM-ZINC00372110

 MMsINC code: MMs02665976
Type: Neutral
Formula: C10H9N3O4S
SMILES:   S(=O)(=O)(n1cc(nc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H9N3O4S/c1-8-6-12(7-11-8)18(16,17)10-5-3-2-4-9(10)13(14)15/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -3.03368  SlogP: 1.33672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121346  Sterimol/B1: 2.5479  Sterimol/B2: 4.15124  Sterimol/B3: 4.92435
  Sterimol/B4: 5.01689  Sterimol/L: 12.6346 
 
 Surface and Volume Properties
  Accessible surface: 423.894  Positive charged surface: 204.091  Negative charged surface: 219.803  Volume: 211
  Hydrophobic surface: 295.29  Hydrophilic surface: 128.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.