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


ENAMINE-ZINC03314535

 MMsINC code: MMs01366054
Type: Neutral
Formula: C23H24ClN3O6S2
SMILES:   Clc1ccc(cc1S(=O)(=O)NCc1occc1)C(=O)N1CCN(S(=O)(=O)c2ccc(cc2)
C)CC1
InChI:   InChI=1/C23H24ClN3O6S2/c1-17-4-7-20(8-5-17)35(31,32)27-12-10-26(11-13-27)23(28)18-6-9-21(24)22(15-18)34(29,30)25-16-19-3-2-14-33-19/h2-9,14-15,25H,10-13,16H2,1H3

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)=106.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.045 g/mol  logS: -5.84742  SlogP: 3.13302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788802  Sterimol/B1: 3.43857  Sterimol/B2: 3.84469  Sterimol/B3: 5.92505
  Sterimol/B4: 9.39321  Sterimol/L: 18.6273 
 
 Surface and Volume Properties
  Accessible surface: 770.317  Positive charged surface: 386.862  Negative charged surface: 383.456  Volume: 447.625
  Hydrophobic surface: 591.12  Hydrophilic surface: 179.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.