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IFLAB-ZINC02455631

 MMsINC code: MMs01989246
Type: Neutral
Formula: C9H5F3N2O7S
SMILES:   S(=O)(CC(O)=O)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H5F3N2O7S/c10-9(11,12)4-1-5(13(17)18)8(6(2-4)14(19)20)22(21)3-7(15)16/h1-2H,3H2,(H,15,16)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=96.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.206 g/mol  logS: -4.3079  SlogP: 2.0255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823221  Sterimol/B1: 3.44941  Sterimol/B2: 3.54727  Sterimol/B3: 3.92562
  Sterimol/B4: 6.61258  Sterimol/L: 13.457 
 
 Surface and Volume Properties
  Accessible surface: 453.482  Positive charged surface: 131.014  Negative charged surface: 322.468  Volume: 221.625
  Hydrophobic surface: 93.0234  Hydrophilic surface: 360.4586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01989247
IFLAB-ZINC02455631