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PUBCHEM-ZINC00282288

 MMsINC code: MMs02650152
Type: Neutral
Formula: C10H9N3O4S
SMILES:   S(=O)(=O)(n1nc(cc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H9N3O4S/c1-8-6-7-12(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)=125.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -2.8655  SlogP: 1.33672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125907  Sterimol/B1: 2.95295  Sterimol/B2: 3.98521  Sterimol/B3: 4.76756
  Sterimol/B4: 5.13113  Sterimol/L: 12.532 
 
 Surface and Volume Properties
  Accessible surface: 425.238  Positive charged surface: 190.532  Negative charged surface: 234.706  Volume: 212.375
  Hydrophobic surface: 295.137  Hydrophilic surface: 130.101
 
 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.