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IBS-ZINC02421455

 MMsINC code: MMs01858607
Type: Neutral
Formula: C23H20FN4OS+
SMILES:   s1cc(nc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccc(F)cc1)-c1ccccc1
InChI:   InChI=1/C23H19FN4OS/c24-18-10-8-17(9-11-18)20-13-27(22-7-4-12-28(20)22)14-21(29)26-23-25-19(15-30-23)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2/p+1

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Potential Energy
Epot(MMFF94)=116.711 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: 0.0548433  Sterimol/B1: 4.07261  Sterimol/B2: 4.12106  Sterimol/B3: 5.21234
  Sterimol/B4: 6.30184  Sterimol/L: 21.3582 
 
 Surface and Volume Properties
  Accessible surface: 694.367  Positive charged surface: 409.251  Negative charged surface: 285.117  Volume: 386.625
  Hydrophobic surface: 602.097  Hydrophilic surface: 92.27
 
 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.