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ASINEX-ZINC05001794

 MMsINC code: MMs00431080
Type: Neutral
Formula: C16H19F3N4OS
SMILES:   S(C)c1nnc(n1C(C)C)CCNC(=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C16H19F3N4OS/c1-10(2)23-13(21-22-15(23)25-3)8-9-20-14(24)11-4-6-12(7-5-11)16(17,18)19/h4-7,10H,8-9H2,1-3H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.415 g/mol  logS: -5.01882  SlogP: 3.97917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060533  Sterimol/B1: 2.46411  Sterimol/B2: 3.24753  Sterimol/B3: 4.12921
  Sterimol/B4: 6.38228  Sterimol/L: 19.4425 
 
 Surface and Volume Properties
  Accessible surface: 612.915  Positive charged surface: 301.025  Negative charged surface: 311.89  Volume: 324.375
  Hydrophobic surface: 363.61  Hydrophilic surface: 249.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.