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


ASINEX-ZINC00830830

 MMsINC code: MMs00185275
Type: Neutral
Formula: C25H23ClN4O4S
SMILES:   Clc1cc(N2N=C(C)\C(=C/Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3OC)\C2=O)
ccc1
InChI:   InChI=1/C25H23ClN4O4S/c1-16-7-4-5-10-22(16)29-35(32,33)20-11-12-23(24(14-20)34-3)27-15-21-17(2)28-30(25(21)31)19-9-6-8-18(26)13-19/h4-15,27,29H,1-3H3/b21-15+

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)=153.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.002 g/mol  logS: -6.65516  SlogP: 5.17632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07259  Sterimol/B1: 2.84208  Sterimol/B2: 3.42682  Sterimol/B3: 6.62669
  Sterimol/B4: 8.60074  Sterimol/L: 19.9082 
 
 Surface and Volume Properties
  Accessible surface: 772.904  Positive charged surface: 405.323  Negative charged surface: 367.581  Volume: 451.875
  Hydrophobic surface: 638.286  Hydrophilic surface: 134.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.