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


ASINEX-ZINC00675040

 MMsINC code: MMs00147952
Type: Neutral
Formula: C19H17ClN2O3S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N(C(=O)C)C)cc1)cc(OC)cc2
InChI:   InChI=1/C19H17ClN2O3S/c1-11(23)22(2)13-6-4-12(5-7-13)21-19(24)18-17(20)15-9-8-14(25-3)10-16(15)26-18/h4-10H,1-3H3,(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)=127.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.875 g/mol  logS: -5.89635  SlogP: 4.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00851681  Sterimol/B1: 2.63567  Sterimol/B2: 2.9003  Sterimol/B3: 3.34751
  Sterimol/B4: 5.22575  Sterimol/L: 21.6183 
 
 Surface and Volume Properties
  Accessible surface: 626.84  Positive charged surface: 354.151  Negative charged surface: 267.889  Volume: 343.375
  Hydrophobic surface: 552.953  Hydrophilic surface: 73.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.