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


PUBCHEM-ZINC03207157

 MMsINC code: MMs03007817
Type: Neutral
Formula: C19H13ClN4O3S4
SMILES:   Clc1c2c(sc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc3sccn3)cc1)cccc2
InChI:   InChI=1/C19H13ClN4O3S4/c20-15-13-3-1-2-4-14(13)30-16(15)17(25)23-18(28)22-11-5-7-12(8-6-11)31(26,27)24-19-21-9-10-29-19/h1-10H,(H,21,24)(H2,22,23,25,28)

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)=118.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.055 g/mol  logS: -8.33921  SlogP: 4.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158724  Sterimol/B1: 3.00208  Sterimol/B2: 3.76937  Sterimol/B3: 5.09429
  Sterimol/B4: 5.10805  Sterimol/L: 21.5164 
 
 Surface and Volume Properties
  Accessible surface: 705.474  Positive charged surface: 311.466  Negative charged surface: 388.335  Volume: 396.25
  Hydrophobic surface: 487.322  Hydrophilic surface: 218.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.