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


ENAMINE-ZINC03410379

 MMsINC code: MMs01425301
Type: Neutral
Formula: C25H24ClN3O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C25H24ClN3O4S/c26-22-10-5-19(17-24(22)34(31,32)29-12-11-18-3-1-2-4-23(18)29)25(30)27-20-6-8-21(9-7-20)28-13-15-33-16-14-28/h1-10,17H,11-16H2,(H,27,30)

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)=188.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.003 g/mol  logS: -6.22934  SlogP: 4.18027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479326  Sterimol/B1: 2.50648  Sterimol/B2: 3.57182  Sterimol/B3: 4.88446
  Sterimol/B4: 8.9757  Sterimol/L: 21.1641 
 
 Surface and Volume Properties
  Accessible surface: 743.448  Positive charged surface: 439.574  Negative charged surface: 303.874  Volume: 439.125
  Hydrophobic surface: 628.493  Hydrophilic surface: 114.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.