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


ASINEX-ZINC03644891

 MMsINC code: MMs00289357
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(CC)C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H21N3O5S/c1-3-13(2)21-19(25)14-8-4-6-10-16(14)22-18(24)12-23-20(26)15-9-5-7-11-17(15)29(23,27)28/h4-11,13H,3,12H2,1-2H3,(H,21,25)(H,22,24)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=67.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.82522  SlogP: 1.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590304  Sterimol/B1: 3.63921  Sterimol/B2: 4.60688  Sterimol/B3: 4.75295
  Sterimol/B4: 6.57191  Sterimol/L: 19.8571 
 
 Surface and Volume Properties
  Accessible surface: 671.444  Positive charged surface: 375.132  Negative charged surface: 296.312  Volume: 368.25
  Hydrophobic surface: 476.908  Hydrophilic surface: 194.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.