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IFLAB-ZINC04853878

 MMsINC code: MMs02066443
Type: Neutral
Formula: C19H16FN3O4S
SMILES:   S(=O)(=O)(N1CCn2c(ccc2)C1c1ccccc1F)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H16FN3O4S/c20-15-7-2-1-6-14(15)19-17-9-5-11-21(17)12-13-22(19)28(26,27)18-10-4-3-8-16(18)23(24)25/h1-11,19H,12-13H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -4.55844  SlogP: 3.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120335  Sterimol/B1: 3.73155  Sterimol/B2: 4.17442  Sterimol/B3: 4.55999
  Sterimol/B4: 6.60214  Sterimol/L: 14.6394 
 
 Surface and Volume Properties
  Accessible surface: 562.238  Positive charged surface: 283.117  Negative charged surface: 279.121  Volume: 337
  Hydrophobic surface: 449.122  Hydrophilic surface: 113.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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.