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ASINEX-ZINC00753303

MMsINC code: MMs00156740

Type: Neutral
Formula: C16H16FN3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16FN3O4S/c17-13-1-3-14(4-2-13)18-9-11-19(12-10-18)25(23,24)16-7-5-15(6-8-16)20(21)22/h1-8H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=139.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -4.25424  SlogP: 2.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190172  Sterimol/B1: 2.86195  Sterimol/B2: 4.74895  Sterimol/B3: 4.9488
  Sterimol/B4: 5.53557  Sterimol/L: 13.8343 
 
 Surface and Volume Properties
  Accessible surface: 549.272  Positive charged surface: 264.806  Negative charged surface: 284.466  Volume: 303.25
  Hydrophobic surface: 397.944  Hydrophilic surface: 151.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.