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ENAMINE-ZINC02633643

 MMsINC code: MMs01264037
Type: Neutral
Formula: C23H20F3N5O2S
SMILES:   s1cc(nc1)-c1nc2c(n1CC(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F)cccc2
InChI:   InChI=1/C23H20F3N5O2S/c24-23(25,26)15-5-6-19(30-7-9-33-10-8-30)17(11-15)28-21(32)12-31-20-4-2-1-3-16(20)29-22(31)18-13-34-14-27-18/h1-6,11,13-14H,7-10,12H2,(H,28,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.506 g/mol  logS: -6.49455  SlogP: 5.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15832  Sterimol/B1: 3.26492  Sterimol/B2: 5.41337  Sterimol/B3: 6.04275
  Sterimol/B4: 8.24208  Sterimol/L: 15.9683 
 
 Surface and Volume Properties
  Accessible surface: 707.306  Positive charged surface: 389.907  Negative charged surface: 317.398  Volume: 413.375
  Hydrophobic surface: 509.833  Hydrophilic surface: 197.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.