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NIH-ZINC04035474

 MMsINC code: MMs02527807
Type: Ionized
Formula: C24H27F2N4O3S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccc(OC)cc1)c1cccnc1)c1cc(F)ccc
1F
InChI:   InChI=1/C24H26F2N4O3S/c1-33-21-7-5-20(6-8-21)29-11-13-30(14-12-29)23(18-3-2-10-27-16-18)17-28-34(31,32)24-15-19(25)4-9-22(24)26/h2-10,15-16,23,28H,11-14,17H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.567 g/mol  logS: -4.11705  SlogP: 1.8886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135765  Sterimol/B1: 4.21103  Sterimol/B2: 4.27192  Sterimol/B3: 4.85457
  Sterimol/B4: 9.58996  Sterimol/L: 19.1306 
 
 Surface and Volume Properties
  Accessible surface: 730.448  Positive charged surface: 488.941  Negative charged surface: 241.506  Volume: 443.875
  Hydrophobic surface: 622.423  Hydrophilic surface: 108.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02527806
NIH-ZINC04035474