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


CHEMDIV-ZINC02927701

 MMsINC code: MMs00892712
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)CN2C=Nc3sc(cc3C2=O)C)ccc1
InChI:   InChI=1/C19H19ClN4O2S/c1-13-9-16-18(27-13)21-12-24(19(16)26)11-17(25)23-7-5-22(6-8-23)15-4-2-3-14(20)10-15/h2-4,9-10,12H,5-8,11H2,1H3

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)=129.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -4.9316  SlogP: 3.17432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446625  Sterimol/B1: 3.6199  Sterimol/B2: 3.99918  Sterimol/B3: 4.5524
  Sterimol/B4: 4.65371  Sterimol/L: 20.7382 
 
 Surface and Volume Properties
  Accessible surface: 643.295  Positive charged surface: 357.484  Negative charged surface: 285.811  Volume: 357.375
  Hydrophobic surface: 531.853  Hydrophilic surface: 111.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.