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


ENAMINE-ZINC03351434

 MMsINC code: MMs01389877
Type: Neutral
Formula: C17H17ClN4OS2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)Nc1n(ncc1)C1CCCC1
InChI:   InChI=1/C17H17ClN4OS2/c18-11-5-6-14-13(9-11)20-17(25-14)24-10-16(23)21-15-7-8-19-22(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,21,23)

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)=73.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.935 g/mol  logS: -6.02108  SlogP: 5.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204298  Sterimol/B1: 2.71415  Sterimol/B2: 3.3557  Sterimol/B3: 3.48086
  Sterimol/B4: 6.99724  Sterimol/L: 20.5201 
 
 Surface and Volume Properties
  Accessible surface: 643.477  Positive charged surface: 351.241  Negative charged surface: 292.236  Volume: 340.375
  Hydrophobic surface: 529.456  Hydrophilic surface: 114.021
 
 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: no related molecules available.