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


ENAMINE-ZINC05017553

 MMsINC code: MMs01575269
Type: Neutral
Formula: C15H13ClN4OS2
SMILES:   Clc1ccc(NC(=O)C(Sc2[nH]nc(n2)-c2sccc2)C)cc1
InChI:   InChI=1/C15H13ClN4OS2/c1-9(14(21)17-11-6-4-10(16)5-7-11)23-15-18-13(19-20-15)12-3-2-8-22-12/h2-9H,1H3,(H,17,21)(H,18,19,20)/t9-/m0/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)=74.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.881 g/mol  logS: -6.97266  SlogP: 4.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191485  Sterimol/B1: 2.36404  Sterimol/B2: 4.00922  Sterimol/B3: 4.77538
  Sterimol/B4: 5.26971  Sterimol/L: 19.9625 
 
 Surface and Volume Properties
  Accessible surface: 596.893  Positive charged surface: 273.573  Negative charged surface: 323.32  Volume: 309.625
  Hydrophobic surface: 430.803  Hydrophilic surface: 166.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.