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


IBS-ZINC02257977

 MMsINC code: MMs01816910
Type: Neutral
Formula: C26H23ClN6O3S
SMILES:   Clc1ccc(cc1)CNC(=O)c1c2nc3c(nc2n(CCc2ccc(S(=O)(=O)N)cc2)c1N)
cccc3
InChI:   InChI=1/C26H23ClN6O3S/c27-18-9-5-17(6-10-18)15-30-26(34)22-23-25(32-21-4-2-1-3-20(21)31-23)33(24(22)28)14-13-16-7-11-19(12-8-16)37(29,35)36/h1-12H,13-15,28H2,(H,30,34)(H2,29,35,36)

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)=82.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.028 g/mol  logS: -7.28285  SlogP: 4.17297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441044  Sterimol/B1: 2.43514  Sterimol/B2: 4.62205  Sterimol/B3: 4.94707
  Sterimol/B4: 12.1436  Sterimol/L: 22.3896 
 
 Surface and Volume Properties
  Accessible surface: 834.966  Positive charged surface: 424.567  Negative charged surface: 410.4  Volume: 469.5
  Hydrophobic surface: 583.015  Hydrophilic surface: 251.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01816911
IBS-ZINC02257977