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


MAYBRIDGE-ZINC01046516

 MMsINC code: MMs02156472
Type: Neutral
Formula: C19H20ClF3N4O2S
SMILES:   Clc1cc(cnc1N1CCN(CC1)C(=S)Nc1cc(OC)ccc1OC)C(F)(F)F
InChI:   InChI=1/C19H20ClF3N4O2S/c1-28-13-3-4-16(29-2)15(10-13)25-18(30)27-7-5-26(6-8-27)17-14(20)9-12(11-24-17)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,25,30)

Download   format file 
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)=204.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.908 g/mol  logS: -5.59109  SlogP: 4.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538815  Sterimol/B1: 2.56651  Sterimol/B2: 3.76966  Sterimol/B3: 4.52376
  Sterimol/B4: 9.14454  Sterimol/L: 19.0108 
 
 Surface and Volume Properties
  Accessible surface: 691.401  Positive charged surface: 420.538  Negative charged surface: 270.864  Volume: 380.125
  Hydrophobic surface: 502.642  Hydrophilic surface: 188.759
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.