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


PUBCHEM-ZINC05835522

 MMsINC code: MMs03407803
Type: Neutral
Formula: C19H20Cl2N4S
SMILES:   Clc1cc(Sc2n(Cc3ccncc3)c(nc2C(C)C)CN)cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N4S/c1-12(2)18-19(26-16-8-14(20)7-15(21)9-16)25(17(10-22)24-18)11-13-3-5-23-6-4-13/h3-9,12H,10-11,22H2,1-2H3

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)=64.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.369 g/mol  logS: -5.23164  SlogP: 5.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224127  Sterimol/B1: 2.73078  Sterimol/B2: 3.65161  Sterimol/B3: 5.61369
  Sterimol/B4: 8.95093  Sterimol/L: 13.775 
 
 Surface and Volume Properties
  Accessible surface: 602.223  Positive charged surface: 329.55  Negative charged surface: 272.673  Volume: 369.625
  Hydrophobic surface: 462.035  Hydrophilic surface: 140.188
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03407804
PUBCHEM-ZINC05835522