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


ENAMINE-ZINC03235238

 MMsINC code: MMs01321371
Type: Tautomer
Formula: C28H26ClN3O3S2
SMILES:   Clc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)N2CCN(CC2)C(c2ccccc2)c2ccccc
2)cc1
InChI:   InChI=1/C28H26ClN3O3S2/c29-25-15-16-26(36-25)37(34,35)30-24-13-11-23(12-14-24)28(33)32-19-17-31(18-20-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,27,30H,17-20H2

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)=159.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.119 g/mol  logS: -7.67995  SlogP: 5.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777028  Sterimol/B1: 2.37607  Sterimol/B2: 3.48468  Sterimol/B3: 5.1182
  Sterimol/B4: 9.00283  Sterimol/L: 20.9667 
 
 Surface and Volume Properties
  Accessible surface: 812.367  Positive charged surface: 415.204  Negative charged surface: 397.163  Volume: 492.75
  Hydrophobic surface: 695.779  Hydrophilic surface: 116.588
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01321370
ENAMINE-ZINC03235238