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


PUBCHEM-ZINC06581566

 MMsINC code: MMs03807689
Type: Neutral
Formula: C18H15ClN2O3S
SMILES:   Clc1cc2c([nH]c(C(=O)NC3CC3)c2S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C18H15ClN2O3S/c19-11-6-9-15-14(10-11)17(16(21-15)18(22)20-12-7-8-12)25(23,24)13-4-2-1-3-5-13/h1-6,9-10,12,21H,7-8H2,(H,20,22)

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)=76.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.848 g/mol  logS: -5.22505  SlogP: 3.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106195  Sterimol/B1: 2.17163  Sterimol/B2: 2.31904  Sterimol/B3: 5.46681
  Sterimol/B4: 10.2712  Sterimol/L: 15.1657 
 
 Surface and Volume Properties
  Accessible surface: 585.28  Positive charged surface: 272.648  Negative charged surface: 307.411  Volume: 320.875
  Hydrophobic surface: 449.668  Hydrophilic surface: 135.612
 
 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.