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NIH-ZINC04057401

 MMsINC code: MMs02529822
Type: Neutral
Formula: C24H26F2N4O3S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)c1ccccc1OC)c1cccnc1)c1cc(F)ccc1F
InChI:   InChI=1/C24H26F2N4O3S/c1-33-23-7-3-2-6-21(23)29-11-13-30(14-12-29)22(18-5-4-10-27-16-18)17-28-34(31,32)24-15-19(25)8-9-20(24)26/h2-10,15-16,22,28H,11-14,17H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=162.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.559 g/mol  logS: -4.14144  SlogP: 3.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12255  Sterimol/B1: 2.54085  Sterimol/B2: 5.42027  Sterimol/B3: 6.53522
  Sterimol/B4: 6.89834  Sterimol/L: 18.6658 
 
 Surface and Volume Properties
  Accessible surface: 746.393  Positive charged surface: 470.554  Negative charged surface: 275.84  Volume: 432.625
  Hydrophobic surface: 642.406  Hydrophilic surface: 103.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02529823
NIH-ZINC04057401