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


CHEMDIV-ZINC05183335

 MMsINC code: MMs00994480
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1cc(NC(=O)C(N2N=Nc3sc4CCCCc4c3C2=O)C)c(cc1)C
InChI:   InChI=1/C19H19ClN4O2S/c1-10-7-8-12(20)9-14(10)21-17(25)11(2)24-19(26)16-13-5-3-4-6-15(13)27-18(16)22-23-24/h7-9,11H,3-6H2,1-2H3,(H,21,25)/t11-/m1/s1

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)=89.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -6.02694  SlogP: 5.07036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081597  Sterimol/B1: 1.969  Sterimol/B2: 2.92261  Sterimol/B3: 5.46312
  Sterimol/B4: 8.0467  Sterimol/L: 17.6356 
 
 Surface and Volume Properties
  Accessible surface: 642.707  Positive charged surface: 343.497  Negative charged surface: 299.211  Volume: 355.125
  Hydrophobic surface: 574.663  Hydrophilic surface: 68.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.