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IFLAB-ZINC02455631

 MMsINC code: MMs01989247
Type: Ionized
Formula: C9H4F3N2O7S-
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)/p-1/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=60.8771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.198 g/mol  logS: -4.56835  SlogP: 0.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118321  Sterimol/B1: 3.44218  Sterimol/B2: 3.73458  Sterimol/B3: 3.81613
  Sterimol/B4: 6.18038  Sterimol/L: 12.7603 
 
 Surface and Volume Properties
  Accessible surface: 450.081  Positive charged surface: 87.8499  Negative charged surface: 362.231  Volume: 221.5
  Hydrophobic surface: 83.2365  Hydrophilic surface: 366.8445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01989246
IFLAB-ZINC02455631