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ENAMINE-ZINC07158869

 MMsINC code: MMs01723682
Type: Ionized
Formula: C18H25F3N5OS+
SMILES:   S(CC(=O)NCC(F)(F)F)c1nnc(n1Cc1ccccc1)C([NH+](C)C)CC
InChI:   InChI=1/C18H24F3N5OS/c1-4-14(25(2)3)16-23-24-17(26(16)10-13-8-6-5-7-9-13)28-11-15(27)22-12-18(19,20)21/h5-9,14H,4,10-12H2,1-3H3,(H,22,27)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.492 g/mol  logS: -4.73185  SlogP: 2.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795659  Sterimol/B1: 2.64046  Sterimol/B2: 4.84572  Sterimol/B3: 5.44877
  Sterimol/B4: 6.91421  Sterimol/L: 17.7792 
 
 Surface and Volume Properties
  Accessible surface: 664.817  Positive charged surface: 406.667  Negative charged surface: 258.15  Volume: 379.5
  Hydrophobic surface: 392.525  Hydrophilic surface: 272.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01723681
ENAMINE-ZINC07158869