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MAYBRIDGE-ZINC01048514

 MMsINC code: MMs02157526
Type: Neutral
Formula: C15H19F3N4OS
SMILES:   S1CCN(CC1)C(=O)C1CCN(CC1)c1nc(ccn1)C(F)(F)F
InChI:   InChI=1/C15H19F3N4OS/c16-15(17,18)12-1-4-19-14(20-12)22-5-2-11(3-6-22)13(23)21-7-9-24-10-8-21/h1,4,11H,2-3,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.404 g/mol  logS: -3.54252  SlogP: 2.5987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807476  Sterimol/B1: 3.48107  Sterimol/B2: 4.00255  Sterimol/B3: 4.51666
  Sterimol/B4: 5.07058  Sterimol/L: 16.8537 
 
 Surface and Volume Properties
  Accessible surface: 562.493  Positive charged surface: 359.744  Negative charged surface: 202.749  Volume: 303.75
  Hydrophobic surface: 358.938  Hydrophilic surface: 203.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.