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IBS-ZINC02425084

 MMsINC code: MMs01859811
Type: Neutral
Formula: C23H20FN4OS+
SMILES:   s1cc(nc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C23H19FN4OS/c24-18-10-8-16(9-11-18)19-15-30-23(25-19)26-21(29)14-27-13-20(17-5-2-1-3-6-17)28-12-4-7-22(27)28/h1-3,5-6,8-11,13,15H,4,7,12,14H2/p+1

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Potential Energy
Epot(MMFF94)=116.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.504 g/mol  logS: -6.52333  SlogP: 4.82287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520602  Sterimol/B1: 3.00827  Sterimol/B2: 3.65476  Sterimol/B3: 4.46534
  Sterimol/B4: 8.35527  Sterimol/L: 21.4432 
 
 Surface and Volume Properties
  Accessible surface: 700.631  Positive charged surface: 413.656  Negative charged surface: 286.975  Volume: 385.875
  Hydrophobic surface: 604.791  Hydrophilic surface: 95.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.