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


ASINEX-ZINC04349225

 MMsINC code: MMs00326573
Type: Neutral
Formula: C15H18Cl2N4O2S
SMILES:   Clc1ccc(Cl)cc1NCc1nnc(SCC(OCC)=O)n1CC
InChI:   InChI=1/C15H18Cl2N4O2S/c1-3-21-13(8-18-12-7-10(16)5-6-11(12)17)19-20-15(21)24-9-14(22)23-4-2/h5-7,18H,3-4,8-9H2,1-2H3

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)=52.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.307 g/mol  logS: -5.42788  SlogP: 4.4049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361017  Sterimol/B1: 2.21661  Sterimol/B2: 3.4342  Sterimol/B3: 4.1357
  Sterimol/B4: 7.95941  Sterimol/L: 20.9066 
 
 Surface and Volume Properties
  Accessible surface: 651.046  Positive charged surface: 335.525  Negative charged surface: 315.522  Volume: 336
  Hydrophobic surface: 482.357  Hydrophilic surface: 168.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.