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


NCID-ZINC05724389

 MMsINC code: MMs02491035
Type: Tautomer
Formula: C21H18ClN3O3S
SMILES:   Clc1ccc(NC(=O)C(=O)\C=C(\O)/c2sc(nc2C)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H18ClN3O3S/c1-12-3-7-16(8-4-12)25-21-23-13(2)19(29-21)17(26)11-18(27)20(28)24-15-9-5-14(22)6-10-15/h3-11,26H,1-2H3,(H,23,25)(H,24,28)/b17-11+

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)=116.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.912 g/mol  logS: -6.63233  SlogP: 5.26364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0691206  Sterimol/B1: 2.72255  Sterimol/B2: 3.04602  Sterimol/B3: 5.51066
  Sterimol/B4: 8.56039  Sterimol/L: 20.8459 
 
 Surface and Volume Properties
  Accessible surface: 705.555  Positive charged surface: 355.894  Negative charged surface: 349.661  Volume: 378.375
  Hydrophobic surface: 573.911  Hydrophilic surface: 131.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02491032
NCID-ZINC05724389