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


OTAVA-ZINC01922708

 MMsINC code: MMs02567542
Type: Neutral
Formula: C18H19ClN4OS
SMILES:   Clc1ccc(OCCCn2c(nnc2SCc2ccccc2)N)cc1
InChI:   InChI=1/C18H19ClN4OS/c19-15-7-9-16(10-8-15)24-12-4-11-23-17(20)21-22-18(23)25-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2,(H2,20,21)

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)=51.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.896 g/mol  logS: -6.37183  SlogP: 4.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692143  Sterimol/B1: 2.45473  Sterimol/B2: 3.59407  Sterimol/B3: 4.14833
  Sterimol/B4: 10.2762  Sterimol/L: 17.9979 
 
 Surface and Volume Properties
  Accessible surface: 655.952  Positive charged surface: 354.139  Negative charged surface: 301.814  Volume: 347.125
  Hydrophobic surface: 506.99  Hydrophilic surface: 148.962
 
 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.