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


CHEMDIV-ZINC02941463

 MMsINC code: MMs00895639
Type: Neutral
Formula: C25H24ClN5O3S2
SMILES:   Clc1ccc(cc1)CNc1nc(SCC(=O)NCCc2ccc(S(=O)(=O)N)cc2)nc2c1cccc2
InChI:   InChI=1/C25H24ClN5O3S2/c26-19-9-5-18(6-10-19)15-29-24-21-3-1-2-4-22(21)30-25(31-24)35-16-23(32)28-14-13-17-7-11-20(12-8-17)36(27,33)34/h1-12H,13-16H2,(H,28,32)(H2,27,33,34)(H,29,30,31)

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)=52.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.084 g/mol  logS: -8.59602  SlogP: 4.26007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196591  Sterimol/B1: 3.10145  Sterimol/B2: 3.60879  Sterimol/B3: 3.63086
  Sterimol/B4: 9.2491  Sterimol/L: 27.8365 
 
 Surface and Volume Properties
  Accessible surface: 874.939  Positive charged surface: 452.544  Negative charged surface: 416.86  Volume: 475
  Hydrophobic surface: 611.499  Hydrophilic surface: 263.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00895640
CHEMDIV-ZINC02941463