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ASINEX-ZINC00902201

 MMsINC code: MMs00212852
Type: Neutral
Formula: C17H18F3N3O3S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C17H18F3N3O3S/c1-10-7-23(8-11(2)26-10)15(24)9-27-16-21-12(13-4-3-5-25-13)6-14(22-16)17(18,19)20/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.409 g/mol  logS: -6.09546  SlogP: 3.7948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349837  Sterimol/B1: 2.23086  Sterimol/B2: 2.84055  Sterimol/B3: 4.92975
  Sterimol/B4: 7.00033  Sterimol/L: 18.1827 
 
 Surface and Volume Properties
  Accessible surface: 625.169  Positive charged surface: 325.097  Negative charged surface: 300.071  Volume: 335.125
  Hydrophobic surface: 377.27  Hydrophilic surface: 247.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.