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ENAMINE-ZINC06543366

 MMsINC code: MMs01669883
Type: Neutral
Formula: C20H22F3N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N(CCC)CCC)C)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H22F3N3OS/c1-4-9-25(10-5-2)18(27)17-12-16-13(3)24-26(19(16)28-17)15-8-6-7-14(11-15)20(21,22)23/h6-8,11-12H,4-5,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.476 g/mol  logS: -6.42468  SlogP: 5.98792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408078  Sterimol/B1: 2.89573  Sterimol/B2: 3.88991  Sterimol/B3: 5.09936
  Sterimol/B4: 6.87239  Sterimol/L: 18.232 
 
 Surface and Volume Properties
  Accessible surface: 651.556  Positive charged surface: 338.008  Negative charged surface: 308.888  Volume: 366.125
  Hydrophobic surface: 462.656  Hydrophilic surface: 188.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.