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


CHEMDIV-ZINC00427522

 MMsINC code: MMs00852283
Type: Tautomer
Formula: C18H14ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(cc1)C)c(n2)-c1ccsc1
InChI:   InChI=1/C18H14ClN3S/c1-12-2-5-15(6-3-12)20-18-17(13-8-9-23-11-13)21-16-7-4-14(19)10-22(16)18/h2-11,20H,1H3

Download   format file 
Drug Similarity  |  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)=84.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.85 g/mol  logS: -5.90098  SlogP: 5.83652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121982  Sterimol/B1: 2.65857  Sterimol/B2: 4.93094  Sterimol/B3: 6.93909
  Sterimol/B4: 7.14274  Sterimol/L: 13.0446 
 
 Surface and Volume Properties
  Accessible surface: 568.222  Positive charged surface: 248.02  Negative charged surface: 316.014  Volume: 310.25
  Hydrophobic surface: 533.91  Hydrophilic surface: 34.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00852282
CHEMDIV-ZINC00427522