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APOLLO-ZINC04255672

 MMsINC code: MMs00057110
Type: Ionized
Formula: C7H2F3N2O7S-
SMILES:   S(=O)(=O)([O-])c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C7H3F3N2O7S/c8-7(9,10)3-1-4(11(13)14)6(20(17,18)19)5(2-3)12(15)16/h1-2H,(H,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=38.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.16 g/mol  logS: -4.14348  SlogP: 1.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870311  Sterimol/B1: 2.76521  Sterimol/B2: 2.99935  Sterimol/B3: 3.89157
  Sterimol/B4: 6.30381  Sterimol/L: 10.4197 
 
 Surface and Volume Properties
  Accessible surface: 403.01  Positive charged surface: 45.8034  Negative charged surface: 357.206  Volume: 186.25
  Hydrophobic surface: 66.5083  Hydrophilic surface: 336.5017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00057109
APOLLO-ZINC04255672