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


ASINEX-ZINC00780127

 MMsINC code: MMs00160033
Type: Neutral
Formula: C21H16ClNO3S
SMILES:   Clc1ccccc1CN1c2c(cccc2)C(O)(CC(=O)c2sccc2)C1=O
InChI:   InChI=1/C21H16ClNO3S/c22-16-8-3-1-6-14(16)13-23-17-9-4-2-7-15(17)21(26,20(23)25)12-18(24)19-10-5-11-27-19/h1-11,26H,12-13H2/t21-/m1/s1

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)=109.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.882 g/mol  logS: -5.69087  SlogP: 4.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178614  Sterimol/B1: 2.90426  Sterimol/B2: 3.2537  Sterimol/B3: 5.28298
  Sterimol/B4: 8.98444  Sterimol/L: 13.894 
 
 Surface and Volume Properties
  Accessible surface: 590.683  Positive charged surface: 285.102  Negative charged surface: 305.58  Volume: 349.625
  Hydrophobic surface: 523.043  Hydrophilic surface: 67.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.