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


NCID-ZINC01756089

 MMsINC code: MMs02364669
Type: Neutral
Formula: C21H25ClN4O3S
SMILES:   Clc1ccc(cc1)C(=O)CCS\C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)\CCO
InChI:   InChI=1/C21H25ClN4O3S/c1-14(26(13-28)12-17-11-24-15(2)25-21(17)23)20(7-9-27)30-10-8-19(29)16-3-5-18(22)6-4-16/h3-6,11,13,27H,7-10,12H2,1-2H3,(H2,23,24,25)/b20-14+

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)=94.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.975 g/mol  logS: -4.27959  SlogP: 3.86552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671959  Sterimol/B1: 2.39893  Sterimol/B2: 3.5893  Sterimol/B3: 5.36986
  Sterimol/B4: 7.80482  Sterimol/L: 22.6096 
 
 Surface and Volume Properties
  Accessible surface: 725.346  Positive charged surface: 428.354  Negative charged surface: 296.992  Volume: 413.625
  Hydrophobic surface: 502.377  Hydrophilic surface: 222.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.