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


ENAMINE-ZINC02621821

 MMsINC code: MMs01255893
Type: Neutral
Formula: C25H23Cl2N3O4S
SMILES:   Clc1cc(S(=O)(=O)Nc2cc(NC(=O)CCCc3c4c([nH]c3)cccc4)ccc2OC)ccc
1Cl
InChI:   InChI=1/C25H23Cl2N3O4S/c1-34-24-12-9-17(13-23(24)30-35(32,33)18-10-11-20(26)21(27)14-18)29-25(31)8-4-5-16-15-28-22-7-3-2-6-19(16)22/h2-3,6-7,9-15,28,30H,4-5,8H2,1H3,(H,29,31)

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)=97.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.448 g/mol  logS: -6.97073  SlogP: 6.24547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100243  Sterimol/B1: 2.1017  Sterimol/B2: 2.52268  Sterimol/B3: 7.58096
  Sterimol/B4: 9.74708  Sterimol/L: 18.4841 
 
 Surface and Volume Properties
  Accessible surface: 795.77  Positive charged surface: 423.162  Negative charged surface: 367.612  Volume: 456.875
  Hydrophobic surface: 629.682  Hydrophilic surface: 166.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.