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


MAYBRIDGE-ZINC01037466

 MMsINC code: MMs02152208
Type: Neutral
Formula: C17H15ClN4O3S2
SMILES:   Clc1ccc(S(=O)(=O)c2c([nH]nc2SC)NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C17H15ClN4O3S2/c1-26-16-14(27(24,25)13-9-7-11(18)8-10-13)15(21-22-16)20-17(23)19-12-5-3-2-4-6-12/h2-10H,1H3,(H3,19,20,21,22,23)

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)=66.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.917 g/mol  logS: -6.03085  SlogP: 4.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577432  Sterimol/B1: 2.27094  Sterimol/B2: 3.47896  Sterimol/B3: 5.05162
  Sterimol/B4: 10.8463  Sterimol/L: 16.2995 
 
 Surface and Volume Properties
  Accessible surface: 638.925  Positive charged surface: 289.498  Negative charged surface: 349.427  Volume: 348
  Hydrophobic surface: 475.772  Hydrophilic surface: 163.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.