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PUBCHEM-ZINC05590470

 MMsINC code: MMs03315578
Type: Ionized
Formula: C9H6F3N2O5S-
SMILES:   S(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(NCC(=O)[O-])cc1
InChI:   InChI=1/C9H7F3N2O5S/c10-9(11,12)20(19)5-1-2-6(13-4-8(15)16)7(3-5)14(17)18/h1-3,13H,4H2,(H,15,16)/p-1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=89.7516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.216 g/mol  logS: -3.65698  SlogP: 0.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516821  Sterimol/B1: 2.49583  Sterimol/B2: 2.5538  Sterimol/B3: 3.70696
  Sterimol/B4: 6.50429  Sterimol/L: 14.5016 
 
 Surface and Volume Properties
  Accessible surface: 448.611  Positive charged surface: 149.227  Negative charged surface: 299.383  Volume: 215.375
  Hydrophobic surface: 126.83  Hydrophilic surface: 321.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03315577
PUBCHEM-ZINC05590470