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


ENAMINE-ZINC05944248

 MMsINC code: MMs01648369
Type: Neutral
Formula: C19H20N2O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)Nc1cc2CCCc2cc1)=O
InChI:   InChI=1/C19H20N2O4S/c1-12-5-8-16(26-12)19(24)20-10-18(23)25-11-17(22)21-15-7-6-13-3-2-4-14(13)9-15/h5-9H,2-4,10-11H2,1H3,(H,20,24)(H,21,22)

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)=79.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -5.41669  SlogP: 2.45686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00970967  Sterimol/B1: 2.2329  Sterimol/B2: 2.67915  Sterimol/B3: 3.49513
  Sterimol/B4: 6.07067  Sterimol/L: 23.2695 
 
 Surface and Volume Properties
  Accessible surface: 668.978  Positive charged surface: 405.237  Negative charged surface: 263.741  Volume: 343.375
  Hydrophobic surface: 529.39  Hydrophilic surface: 139.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.