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PUBCHEM-ZINC06438541

 MMsINC code: MMs03729001
Type: Neutral
Formula: C19H20FN4O3S+
SMILES:   S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1)C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C19H19FN4O3S/c20-17-7-1-2-8-18(17)23-28(26,27)16-6-3-5-15(13-16)19(25)22-9-4-11-24-12-10-21-14-24/h1-3,5-8,10,12-14,23H,4,9,11H2,(H,22,25)/p+1

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Potential Energy
Epot(MMFF94)=65.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.458 g/mol  logS: -3.95778  SlogP: 2.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634935  Sterimol/B1: 3.15325  Sterimol/B2: 3.19229  Sterimol/B3: 4.78536
  Sterimol/B4: 7.86722  Sterimol/L: 18.1811 
 
 Surface and Volume Properties
  Accessible surface: 661.828  Positive charged surface: 434.378  Negative charged surface: 227.45  Volume: 357.25
  Hydrophobic surface: 437.38  Hydrophilic surface: 224.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.