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ENAMINE-ZINC03336177

 MMsINC code: MMs01379934
Type: Neutral
Formula: C26H25F3N4O3S2
SMILES:   s1cccc1C1C(C(=O)C)C(=NC(SCC(=O)Nc2cc(ccc2N2CCOCC2)C(F)(F)F)=
C1C#N)C
InChI:   InChI=1/C26H25F3N4O3S2/c1-15-23(16(2)34)24(21-4-3-11-37-21)18(13-30)25(31-15)38-14-22(35)32-19-12-17(26(27,28)29)5-6-20(19)33-7-9-36-10-8-33/h3-6,11-12,23-24H,7-10,14H2,1-2H3,(H,32,35)/t23-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=175.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.637 g/mol  logS: -7.05669  SlogP: 5.78538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122314  Sterimol/B1: 2.07002  Sterimol/B2: 5.737  Sterimol/B3: 6.4874
  Sterimol/B4: 8.69129  Sterimol/L: 17.9057 
 
 Surface and Volume Properties
  Accessible surface: 826.432  Positive charged surface: 448.263  Negative charged surface: 378.169  Volume: 482.875
  Hydrophobic surface: 552.85  Hydrophilic surface: 273.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01379935
ENAMINE-ZINC03336177