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


ASINEX-ZINC00830824

 MMsINC code: MMs00185273
Type: Neutral
Formula: C23H21ClN6O3S
SMILES:   Clc1cc(N2N=C(C)\C(=C/Nc3ccc(S(=O)(=O)Nc4nc(cc(n4)C)C)cc3)\C2
=O)ccc1
InChI:   InChI=1/C23H21ClN6O3S/c1-14-11-15(2)27-23(26-14)29-34(32,33)20-9-7-18(8-10-20)25-13-21-16(3)28-30(22(21)31)19-6-4-5-17(24)12-19/h4-13,25H,1-3H3,(H,26,27,29)/b21-13+

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)=86.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.979 g/mol  logS: -6.57569  SlogP: 4.26614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559801  Sterimol/B1: 3.25894  Sterimol/B2: 3.6218  Sterimol/B3: 5.04717
  Sterimol/B4: 8.02301  Sterimol/L: 20.6219 
 
 Surface and Volume Properties
  Accessible surface: 762.718  Positive charged surface: 374.949  Negative charged surface: 387.77  Volume: 434.125
  Hydrophobic surface: 595.538  Hydrophilic surface: 167.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.