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MAYBRIDGE-ZINC00125357

 MMsINC code: MMs02136161
Type: Neutral
Formula: C10H9N3O4S
SMILES:   S(=O)(=O)(n1nc(cc1)-c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C10H9N3O4S/c1-18(16,17)12-6-5-10(11-12)8-3-2-4-9(7-8)13(14)15/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=87.1967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -3.12343  SlogP: 1.266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380106  Sterimol/B1: 2.11087  Sterimol/B2: 3.93925  Sterimol/B3: 4.22862
  Sterimol/B4: 5.41015  Sterimol/L: 13.5855 
 
 Surface and Volume Properties
  Accessible surface: 450.434  Positive charged surface: 179.834  Negative charged surface: 270.6  Volume: 215.875
  Hydrophobic surface: 264.336  Hydrophilic surface: 186.098
 
 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.