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


CHEMDIV-ZINC02929257

 MMsINC code: MMs00893344
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1ccccc1CNC(=O)C(NS(=O)(=O)c1c2ncccc2ccc1)Cc1ccccc1
InChI:   InChI=1/C25H22ClN3O3S/c26-21-13-5-4-10-20(21)17-28-25(30)22(16-18-8-2-1-3-9-18)29-33(31,32)23-14-6-11-19-12-7-15-27-24(19)23/h1-15,22,29H,16-17H2,(H,28,30)/t22-/m1/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)=82.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -6.31553  SlogP: 4.36057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188794  Sterimol/B1: 2.36449  Sterimol/B2: 3.50113  Sterimol/B3: 7.24882
  Sterimol/B4: 7.72565  Sterimol/L: 16.5011 
 
 Surface and Volume Properties
  Accessible surface: 672.581  Positive charged surface: 360.365  Negative charged surface: 309.513  Volume: 429.625
  Hydrophobic surface: 571.596  Hydrophilic surface: 100.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.