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


PUBCHEM-ZINC01043409

 MMsINC code: MMs02760564
Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)NNC(=O)c2ccc(-n3c(ccc3C)C)cc2)cc1
InChI:   InChI=1/C19H18ClN3O3S/c1-13-3-4-14(2)23(13)17-9-5-15(6-10-17)19(24)21-22-27(25,26)18-11-7-16(20)8-12-18/h3-12,22H,1-2H3,(H,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)=123.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -5.08005  SlogP: 3.37084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934967  Sterimol/B1: 2.3285  Sterimol/B2: 4.55928  Sterimol/B3: 6.56961
  Sterimol/B4: 6.86125  Sterimol/L: 16.6865 
 
 Surface and Volume Properties
  Accessible surface: 646.184  Positive charged surface: 300.238  Negative charged surface: 345.946  Volume: 357.5
  Hydrophobic surface: 509.132  Hydrophilic surface: 137.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.