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NANOSIN-ZINC04258197

 MMsINC code: MMs02205741
Type: Neutral
Formula: C19H14FN3O5S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1cc(ccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H14FN3O5S/c20-14-6-4-7-15(12-14)22-29(27,28)16-8-3-5-13(11-16)19(24)21-17-9-1-2-10-18(17)23(25)26/h1-12,22H,(H,21,24)

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Potential Energy
Epot(MMFF94)=96.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.401 g/mol  logS: -6.10192  SlogP: 3.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079804  Sterimol/B1: 3.60437  Sterimol/B2: 3.95292  Sterimol/B3: 4.74629
  Sterimol/B4: 6.66715  Sterimol/L: 17.4747 
 
 Surface and Volume Properties
  Accessible surface: 609.154  Positive charged surface: 266.946  Negative charged surface: 342.207  Volume: 338.25
  Hydrophobic surface: 429.607  Hydrophilic surface: 179.547
 
 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: no related molecules available.