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ASINEX-ZINC03878829

 MMsINC code: MMs00291355
Type: Neutral
Formula: C8H11N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C8H11N3O4S/c1-10(2)16(14,15)6-3-4-7(9)8(5-6)11(12)13/h3-5H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=52.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.259 g/mol  logS: -1.80955  SlogP: 0.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106311  Sterimol/B1: 2.58631  Sterimol/B2: 3.16627  Sterimol/B3: 4.40186
  Sterimol/B4: 5.63298  Sterimol/L: 11.5301 
 
 Surface and Volume Properties
  Accessible surface: 413.406  Positive charged surface: 236.299  Negative charged surface: 177.107  Volume: 197.75
  Hydrophobic surface: 229.578  Hydrophilic surface: 183.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.