logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IFLAB-ZINC01317695

 MMsINC code: MMs01984261
Type: Neutral
Formula: C18H15F3N2O3S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)C(O)(N1)C(F)(F)F)c1ccc(O)cc1
InChI:   InChI=1/C18H15F3N2O3S/c19-18(20,21)17(26)13(15(25)11-4-2-1-3-5-11)14(22-16(27)23-17)10-6-8-12(24)9-7-10/h1-9,13-14,24,26H,(H2,22,23,27)/t13-,14+,17+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=93.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.389 g/mol  logS: -5.1679  SlogP: 3.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154528  Sterimol/B1: 3.26317  Sterimol/B2: 3.77169  Sterimol/B3: 4.76425
  Sterimol/B4: 8.16704  Sterimol/L: 15.2127 
 
 Surface and Volume Properties
  Accessible surface: 552.392  Positive charged surface: 259.107  Negative charged surface: 293.285  Volume: 318.875
  Hydrophobic surface: 296.792  Hydrophilic surface: 255.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.