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


ASINEX-ZINC01331122

 MMsINC code: MMs00237550
Type: Neutral
Formula: C19H22ClN5O2S
SMILES:   Clc1c2c([nH]c3nc(SCC(=O)NC4CCCCC4C)nnc23)c(OC)cc1
InChI:   InChI=1/C19H22ClN5O2S/c1-10-5-3-4-6-12(10)21-14(26)9-28-19-23-18-17(24-25-19)15-11(20)7-8-13(27-2)16(15)22-18/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,26)(H,22,23,25)/t10-,12+/m1/s1

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)=80.2185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.937 g/mol  logS: -7.40373  SlogP: 3.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372406  Sterimol/B1: 2.13044  Sterimol/B2: 4.74044  Sterimol/B3: 5.00211
  Sterimol/B4: 6.76827  Sterimol/L: 20.4474 
 
 Surface and Volume Properties
  Accessible surface: 681.79  Positive charged surface: 424.51  Negative charged surface: 251.042  Volume: 370.875
  Hydrophobic surface: 506.975  Hydrophilic surface: 174.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.