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


PUBCHEM-ZINC03654259

 MMsINC code: MMs03034930
Type: Neutral
Formula: C15H12ClN3O3S
SMILES:   Clc1cc2c([nH]c(C(=O)NN)c2S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H12ClN3O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(20)19-17)23(21,22)10-4-2-1-3-5-10/h1-8,18H,17H2,(H,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)=99.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.798 g/mol  logS: -4.75859  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12878  Sterimol/B1: 2.17187  Sterimol/B2: 3.22081  Sterimol/B3: 5.46682
  Sterimol/B4: 8.77208  Sterimol/L: 13.1324 
 
 Surface and Volume Properties
  Accessible surface: 530.509  Positive charged surface: 236.839  Negative charged surface: 289.577  Volume: 285.5
  Hydrophobic surface: 352.374  Hydrophilic surface: 178.135
 
 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.