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PUBCHEM-ZINC04818917

 MMsINC code: MMs03174841
Type: Neutral
Formula: C10H9F3N2O6S
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(NCC(OC)=O)cc1
InChI:   InChI=1/C10H9F3N2O6S/c1-21-9(16)5-14-7-3-2-6(4-8(7)15(17)18)22(19,20)10(11,12)13/h2-4,14H,5H2,1H3

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Potential Energy
Epot(MMFF94)=121.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.25 g/mol  logS: -3.65938  SlogP: 1.8931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0412848  Sterimol/B1: 3.09367  Sterimol/B2: 3.20486  Sterimol/B3: 3.44192
  Sterimol/B4: 5.96359  Sterimol/L: 16.1696 
 
 Surface and Volume Properties
  Accessible surface: 497.691  Positive charged surface: 206.501  Negative charged surface: 291.19  Volume: 240.125
  Hydrophobic surface: 205.742  Hydrophilic surface: 291.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.