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


OTAVA-ZINC01917929

 MMsINC code: MMs02566952
Type: Neutral
Formula: C20H15ClN4OS
SMILES:   Clc1ccc(cc1)CSc1nncn1\N=C/c1c2c(ccc1O)cccc2
InChI:   InChI=1/C20H15ClN4OS/c21-16-8-5-14(6-9-16)12-27-20-24-22-13-25(20)23-11-18-17-4-2-1-3-15(17)7-10-19(18)26/h1-11,13,26H,12H2/b23-11-

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)=119.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.886 g/mol  logS: -7.52579  SlogP: 5.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690561  Sterimol/B1: 2.44702  Sterimol/B2: 4.00083  Sterimol/B3: 4.16502
  Sterimol/B4: 7.13699  Sterimol/L: 18.0812 
 
 Surface and Volume Properties
  Accessible surface: 595.024  Positive charged surface: 288.516  Negative charged surface: 300.968  Volume: 353.25
  Hydrophobic surface: 454.537  Hydrophilic surface: 140.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.