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


KEYORGANICS-ZINC04024097

 MMsINC code: MMs02116624
Type: Neutral
Formula: C19H15Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)CO\N=C(\C)/C=1Sc2n(c3c(n2)cccc3)C=1C
InChI:   InChI=1/C19H15Cl2N3OS/c1-11(23-25-10-13-7-8-14(20)15(21)9-13)18-12(2)24-17-6-4-3-5-16(17)22-19(24)26-18/h3-9H,10H2,1-2H3/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)=113.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.321 g/mol  logS: -7.32188  SlogP: 6.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337926  Sterimol/B1: 3.57219  Sterimol/B2: 3.58451  Sterimol/B3: 4.75829
  Sterimol/B4: 6.07882  Sterimol/L: 20.5868 
 
 Surface and Volume Properties
  Accessible surface: 648.69  Positive charged surface: 289.075  Negative charged surface: 359.615  Volume: 351.125
  Hydrophobic surface: 586.909  Hydrophilic surface: 61.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.