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


ASINEX-ZINC00715729

 MMsINC code: MMs00152664
Type: Neutral
Formula: C19H21N3O4S2
SMILES:   s1cccc1C(=O)N\C(=C\c1sccc1)\C(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C19H21N3O4S2/c1-2-26-19(25)22-9-7-21(8-10-22)18(24)15(13-14-5-3-11-27-14)20-17(23)16-6-4-12-28-16/h3-6,11-13H,2,7-10H2,1H3,(H,20,23)/b15-13-

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)=95.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -4.16965  SlogP: 2.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184673  Sterimol/B1: 2.13411  Sterimol/B2: 6.06105  Sterimol/B3: 6.87738
  Sterimol/B4: 7.60863  Sterimol/L: 16.3133 
 
 Surface and Volume Properties
  Accessible surface: 684.45  Positive charged surface: 403.802  Negative charged surface: 280.648  Volume: 375.5
  Hydrophobic surface: 579.05  Hydrophilic surface: 105.4
 
 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.