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ASINEX-ZINC04595327

 MMsINC code: MMs00354402
Type: Neutral
Formula: C7H6F3N3O5S2
SMILES:   [S+](=O)(N=S(=O)([O-])C(F)(F)F)(N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6F3N3O5S2/c8-7(9,10)20(17,18)12-19(11,16)6-3-1-5(2-4-6)13(14)15/h1-4H,(H2,11,12,16)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.267 g/mol  logS: -3.78718  SlogP: 1.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125214  Sterimol/B1: 2.99409  Sterimol/B2: 3.45134  Sterimol/B3: 4.79915
  Sterimol/B4: 4.88743  Sterimol/L: 14.2414 
 
 Surface and Volume Properties
  Accessible surface: 458.756  Positive charged surface: 125.476  Negative charged surface: 333.279  Volume: 213.125
  Hydrophobic surface: 134.587  Hydrophilic surface: 324.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.