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ASINEX-ZINC05043484

 MMsINC code: MMs00439776
Type: Neutral
Formula: C15H13F3N6O2S
SMILES:   S(CCCC(=O)Nn1cnnc1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C15H13F3N6O2S/c16-15(17,18)12-7-10(11-3-1-5-26-11)21-14(22-12)27-6-2-4-13(25)23-24-8-19-20-9-24/h1,3,5,7-9H,2,4,6H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.369 g/mol  logS: -5.73801  SlogP: 3.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00674197  Sterimol/B1: 2.37672  Sterimol/B2: 2.41522  Sterimol/B3: 2.81557
  Sterimol/B4: 7.64433  Sterimol/L: 21.2055 
 
 Surface and Volume Properties
  Accessible surface: 632.612  Positive charged surface: 317.566  Negative charged surface: 315.045  Volume: 320.125
  Hydrophobic surface: 360.477  Hydrophilic surface: 272.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.