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


IBS-ZINC04550499

 MMsINC code: MMs01886831
Type: Neutral
Formula: C16H12Cl2N2O3S
SMILES:   Clc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C(O)=O
InChI:   InChI=1/C16H12Cl2N2O3S/c17-10-3-1-9(2-4-10)7-14(21)20-16(24)19-11-5-6-13(18)12(8-11)15(22)23/h1-6,8H,7H2,(H,22,23)(H2,19,20,21,24)

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)=124.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.255 g/mol  logS: -6.31781  SlogP: 3.74727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475897  Sterimol/B1: 2.43142  Sterimol/B2: 4.7515  Sterimol/B3: 4.84794
  Sterimol/B4: 5.04598  Sterimol/L: 18.5467 
 
 Surface and Volume Properties
  Accessible surface: 593.373  Positive charged surface: 276.215  Negative charged surface: 317.157  Volume: 310.25
  Hydrophobic surface: 403.21  Hydrophilic surface: 190.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01886832
IBS-ZINC04550499