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


IBS-ZINC05483180

 MMsINC code: MMs01952438
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN(C(=O)c1ccccc1SC)CC
InChI:   InChI=1/C19H18ClN3O2S/c1-3-23(19(24)15-6-4-5-7-16(15)26-2)12-17-21-18(22-25-17)13-8-10-14(20)11-9-13/h4-11H,3,12H2,1-2H3

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)=105.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -7.07467  SlogP: 5.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116884  Sterimol/B1: 2.2227  Sterimol/B2: 4.06601  Sterimol/B3: 5.54142
  Sterimol/B4: 7.59345  Sterimol/L: 17.8433 
 
 Surface and Volume Properties
  Accessible surface: 639.609  Positive charged surface: 319.798  Negative charged surface: 319.812  Volume: 350.375
  Hydrophobic surface: 519.094  Hydrophilic surface: 120.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.