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


IBS-ZINC02257977

 MMsINC code: MMs01816911
Type: Ionized
Formula: C26H22ClN6O3S-
SMILES:   Clc1ccc(cc1)CNC(=O)c1c2nc3c(nc2n(CCc2ccc(S(=O)([O-])=[NH])cc
2)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,13-15H2,(H5,28,29,30,31,34,35,36)/p-1

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)=85.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.02 g/mol  logS: -7.30724  SlogP: 4.49717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478254  Sterimol/B1: 2.48004  Sterimol/B2: 3.95364  Sterimol/B3: 4.89413
  Sterimol/B4: 11.4905  Sterimol/L: 22.2458 
 
 Surface and Volume Properties
  Accessible surface: 822.196  Positive charged surface: 401.517  Negative charged surface: 420.679  Volume: 468.5
  Hydrophobic surface: 602.548  Hydrophilic surface: 219.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01816910
IBS-ZINC02257977