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


PUBCHEM-ZINC03654257

 MMsINC code: MMs03034929
Type: Neutral
Formula: C16H14ClN3O3S
SMILES:   Clc1cc2c([nH]c(C(=O)NN)c2S(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C16H14ClN3O3S/c1-9-2-5-11(6-3-9)24(22,23)15-12-8-10(17)4-7-13(12)19-14(15)16(21)20-18/h2-8,19H,18H2,1H3,(H,20,21)

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)=101.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.825 g/mol  logS: -5.23251  SlogP: 2.56602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131015  Sterimol/B1: 2.17969  Sterimol/B2: 5.19777  Sterimol/B3: 5.76031
  Sterimol/B4: 8.00084  Sterimol/L: 14.1355 
 
 Surface and Volume Properties
  Accessible surface: 554.357  Positive charged surface: 262.762  Negative charged surface: 287.801  Volume: 304.625
  Hydrophobic surface: 377.216  Hydrophilic surface: 177.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.