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ASINEX-ZINC00918022

 MMsINC code: MMs00219637
Type: Neutral
Formula: C16H13F3N4O3S
SMILES:   S(CCC(=O)Nc1noc(c1)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C16H13F3N4O3S/c1-9-7-13(23-26-9)22-14(24)4-6-27-15-20-10(11-3-2-5-25-11)8-12(21-15)16(17,18)19/h2-3,5,7-8H,4,6H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.365 g/mol  logS: -6.23233  SlogP: 4.48422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693676  Sterimol/B1: 2.37547  Sterimol/B2: 2.8138  Sterimol/B3: 3.75694
  Sterimol/B4: 5.8771  Sterimol/L: 20.4886 
 
 Surface and Volume Properties
  Accessible surface: 635.804  Positive charged surface: 286.717  Negative charged surface: 349.087  Volume: 318.875
  Hydrophobic surface: 378.865  Hydrophilic surface: 256.939
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.