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


OTAVA-ZINC05376588

 MMsINC code: MMs02595930
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1cc(C)c(cc1)C
InChI:   InChI=1/C22H17ClN2O2S/c1-13-6-7-17(10-14(13)2)24-22-25-21(26)20(28-22)12-18-8-9-19(27-18)15-4-3-5-16(23)11-15/h3-12H,1-2H3,(H,24,25,26)/b20-12+

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)=83.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -8.83817  SlogP: 6.10844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016139  Sterimol/B1: 3.34665  Sterimol/B2: 3.45044  Sterimol/B3: 4.44482
  Sterimol/B4: 5.94585  Sterimol/L: 21.5144 
 
 Surface and Volume Properties
  Accessible surface: 669.238  Positive charged surface: 338.262  Negative charged surface: 330.975  Volume: 370.125
  Hydrophobic surface: 567.08  Hydrophilic surface: 102.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.