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PUBCHEM-ZINC05484279

 MMsINC code: MMs03282836
Type: Neutral
Formula: C10H11N3O4S
SMILES:   S1(=O)(=O)CC([N+](=O)[O-])C(NNc2ccccc2)=C1
InChI:   InChI=1/C10H11N3O4S/c14-13(15)10-7-18(16,17)6-9(10)12-11-8-4-2-1-3-5-8/h1-6,10-12H,7H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.281 g/mol  logS: -2.0559  SlogP: 0.5182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335515  Sterimol/B1: 3.25034  Sterimol/B2: 3.46495  Sterimol/B3: 4.46158
  Sterimol/B4: 4.56769  Sterimol/L: 13.6099 
 
 Surface and Volume Properties
  Accessible surface: 452.035  Positive charged surface: 176.392  Negative charged surface: 275.643  Volume: 218.25
  Hydrophobic surface: 284.296  Hydrophilic surface: 167.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.