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


ENAMINE-ZINC03535027

 MMsINC code: MMs01495736
Type: Neutral
Formula: C17H19ClN4O3S2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CC=C
InChI:   InChI=1/C17H19ClN4O3S2/c1-2-8-22-16(12-3-5-13(18)6-4-12)20-21-17(22)26-10-15(23)19-14-7-9-27(24,25)11-14/h2-6,14H,1,7-11H2,(H,19,23)/t14-/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)=70.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.949 g/mol  logS: -6.05106  SlogP: 2.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223404  Sterimol/B1: 2.20195  Sterimol/B2: 3.27096  Sterimol/B3: 3.77068
  Sterimol/B4: 8.1816  Sterimol/L: 21.3015 
 
 Surface and Volume Properties
  Accessible surface: 673.144  Positive charged surface: 333.815  Negative charged surface: 339.329  Volume: 361
  Hydrophobic surface: 441.42  Hydrophilic surface: 231.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.