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


PUBCHEM-ZINC04239729

 MMsINC code: MMs03107000
Type: Neutral
Formula: C23H23ClN4O4S
SMILES:   Clc1ccc(N2CN(CC2=O)C(=O)CN(S(=O)(=O)c2c3ncccc3ccc2)CCC)cc1
InChI:   InChI=1/C23H23ClN4O4S/c1-2-13-27(33(31,32)20-7-3-5-17-6-4-12-25-23(17)20)15-21(29)26-14-22(30)28(16-26)19-10-8-18(24)9-11-19/h3-12H,2,13-16H2,1H3

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)=89.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.98 g/mol  logS: -4.96161  SlogP: 3.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902222  Sterimol/B1: 2.30667  Sterimol/B2: 2.39627  Sterimol/B3: 5.98984
  Sterimol/B4: 9.96367  Sterimol/L: 17.9937 
 
 Surface and Volume Properties
  Accessible surface: 692.108  Positive charged surface: 372.306  Negative charged surface: 315.917  Volume: 427.875
  Hydrophobic surface: 555.939  Hydrophilic surface: 136.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.