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


KEYORGANICS-ZINC03133817

 MMsINC code: MMs02113410
Type: Neutral
Formula: C19H15Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1CO\N=C\c1n2CCSc2nc1-c1ccccc1
InChI:   InChI=1/C19H15Cl2N3OS/c20-15-7-6-14(16(21)10-15)12-25-22-11-17-18(13-4-2-1-3-5-13)23-19-24(17)8-9-26-19/h1-7,10-11H,8-9,12H2/b22-11+

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)=85.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.321 g/mol  logS: -7.67333  SlogP: 6.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289693  Sterimol/B1: 2.40998  Sterimol/B2: 2.96931  Sterimol/B3: 3.06285
  Sterimol/B4: 9.31329  Sterimol/L: 18.0392 
 
 Surface and Volume Properties
  Accessible surface: 629.8  Positive charged surface: 308.914  Negative charged surface: 320.885  Volume: 354
  Hydrophobic surface: 518.37  Hydrophilic surface: 111.43
 
 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.