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


ASINEX-ZINC00780132

 MMsINC code: MMs00160037
Type: Neutral
Formula: C21H16ClNO3S
SMILES:   Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2sccc2)C1=O
InChI:   InChI=1/C21H16ClNO3S/c22-15-9-7-14(8-10-15)13-23-17-5-2-1-4-16(17)21(26,20(23)25)12-18(24)19-6-3-11-27-19/h1-11,26H,12-13H2/t21-/m0/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)=83.4552 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: 0.0731728  Sterimol/B1: 2.49163  Sterimol/B2: 3.26384  Sterimol/B3: 4.40514
  Sterimol/B4: 9.46504  Sterimol/L: 17.6263 
 
 Surface and Volume Properties
  Accessible surface: 616.53  Positive charged surface: 277.12  Negative charged surface: 339.41  Volume: 351.875
  Hydrophobic surface: 539.115  Hydrophilic surface: 77.415
 
 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.