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ASINEX-ZINC01365469

 MMsINC code: MMs00248576
Type: Neutral
Formula: C21H23FN6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccc(F)cc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H23FN6O3S/c1-15(16-2-4-18(22)5-3-16)24-21(29)17-10-12-27(13-11-17)32(30,31)20-8-6-19(7-9-20)28-14-23-25-26-28/h2-9,14-15,17H,10-13H2,1H3,(H,24,29)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.518 g/mol  logS: -3.83841  SlogP: 2.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490149  Sterimol/B1: 2.32199  Sterimol/B2: 3.00975  Sterimol/B3: 6.35767
  Sterimol/B4: 6.81579  Sterimol/L: 21.206 
 
 Surface and Volume Properties
  Accessible surface: 707.531  Positive charged surface: 364.975  Negative charged surface: 308.361  Volume: 402.375
  Hydrophobic surface: 557.783  Hydrophilic surface: 149.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.