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ASINEX-ZINC05027104

 MMsINC code: MMs00438462
Type: Neutral
Formula: C17H19F3N4O3S
SMILES:   S(CC(=O)NCCN1CCOCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C17H19F3N4O3S/c18-17(19,20)14-10-12(13-2-1-7-27-13)22-16(23-14)28-11-15(25)21-3-4-24-5-8-26-9-6-24/h1-2,7,10H,3-6,8-9,11H2,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.424 g/mol  logS: -5.44492  SlogP: 2.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142412  Sterimol/B1: 2.41882  Sterimol/B2: 2.84469  Sterimol/B3: 3.42562
  Sterimol/B4: 7.68101  Sterimol/L: 21.9464 
 
 Surface and Volume Properties
  Accessible surface: 676.11  Positive charged surface: 397.625  Negative charged surface: 278.484  Volume: 346.125
  Hydrophobic surface: 438.043  Hydrophilic surface: 238.067
 
 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


MMs00438463
ASINEX-ZINC05027104