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APOLLO-ZINC00078240

 MMsINC code: MMs00042406
Type: Ionized
Formula: C9H5F3NO4S-
SMILES:   S(CC(=O)[O-])c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=61.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.202 g/mol  logS: -4.50935  SlogP: 1.7671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706178  Sterimol/B1: 2.49357  Sterimol/B2: 2.88599  Sterimol/B3: 3.19796
  Sterimol/B4: 6.28794  Sterimol/L: 12.7757 
 
 Surface and Volume Properties
  Accessible surface: 423.688  Positive charged surface: 98.0503  Negative charged surface: 325.638  Volume: 196.5
  Hydrophobic surface: 125.938  Hydrophilic surface: 297.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00042405
APOLLO-ZINC00078240