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ASINEX-ZINC04968327

 MMsINC code: MMs00417250
Type: Neutral
Formula: C18H25F3N5S+
SMILES:   S1CC[NH+](CC1)C(c1cc(ccc1)C(F)(F)F)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C18H24F3N5S/c1-4-17(2,3)26-16(22-23-24-26)15(25-8-10-27-11-9-25)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,4,8-11H2,1-3H3/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=76.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.493 g/mol  logS: -4.05692  SlogP: 3.2766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217001  Sterimol/B1: 4.23396  Sterimol/B2: 5.13136  Sterimol/B3: 5.57272
  Sterimol/B4: 7.00968  Sterimol/L: 13.8779 
 
 Surface and Volume Properties
  Accessible surface: 610.507  Positive charged surface: 325.696  Negative charged surface: 251.434  Volume: 365.75
  Hydrophobic surface: 387.817  Hydrophilic surface: 222.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00417251
ASINEX-ZINC04968327