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CHEMBLOCK-ZINC04573200

 MMsINC code: MMs00557484
Type: Neutral
Formula: C12H9FN2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1F)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H9FN2O4S/c13-11-6-1-2-7-12(11)14-20(18,19)10-5-3-4-9(8-10)15(16)17/h1-8,14H

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Potential Energy
Epot(MMFF94)=58.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.278 g/mol  logS: -4.13193  SlogP: 2.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248888  Sterimol/B1: 3.62226  Sterimol/B2: 3.85872  Sterimol/B3: 4.63133
  Sterimol/B4: 6.41362  Sterimol/L: 10.7301 
 
 Surface and Volume Properties
  Accessible surface: 452.832  Positive charged surface: 180.445  Negative charged surface: 272.386  Volume: 232.125
  Hydrophobic surface: 295.888  Hydrophilic surface: 156.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.