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


IBS-ZINC05454522

 MMsINC code: MMs01949691
Type: Neutral
Formula: C14H8Cl3N3OS
SMILES:   Clc1cc(ccc1Cl)C(=O)CSc1[nH]c2cc(Cl)cnc2n1
InChI:   InChI=1/C14H8Cl3N3OS/c15-8-4-11-13(18-5-8)20-14(19-11)22-6-12(21)7-1-2-9(16)10(17)3-7/h1-5H,6H2,(H,18,19,20)

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)=57.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.663 g/mol  logS: -7.70876  SlogP: 4.8931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00279242  Sterimol/B1: 2.37455  Sterimol/B2: 2.37455  Sterimol/B3: 3.27763
  Sterimol/B4: 6.52701  Sterimol/L: 18.7739 
 
 Surface and Volume Properties
  Accessible surface: 566.29  Positive charged surface: 216.442  Negative charged surface: 349.847  Volume: 295.25
  Hydrophobic surface: 423.043  Hydrophilic surface: 143.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.