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ASINEX-ZINC00900666

 MMsINC code: MMs00212499
Type: Neutral
Formula: C25H27F2N5O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2c3n(nc2)C(CC(N3)c2ccc(cc2)C)
C(F)F)cc1
InChI:   InChI=1/C25H27F2N5O3S/c1-16-4-6-17(7-5-16)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-18-8-10-19(11-9-18)36(34,35)31-12-2-3-13-31/h4-11,15,21-23,30H,2-3,12-14H2,1H3,(H,29,33)/t21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.585 g/mol  logS: -5.37912  SlogP: 5.20232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518902  Sterimol/B1: 2.22176  Sterimol/B2: 4.14837  Sterimol/B3: 4.64565
  Sterimol/B4: 10.8849  Sterimol/L: 20.1823 
 
 Surface and Volume Properties
  Accessible surface: 783.407  Positive charged surface: 473.662  Negative charged surface: 309.744  Volume: 453
  Hydrophobic surface: 606.598  Hydrophilic surface: 176.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.