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


AURORAFEINCHEMIE-ZINC05346900

 MMsINC code: MMs00474362
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(CCC1NC2(C3C1C(=O)N(C(C)(C)C)C3=O)c1c(NC2=O)cccc1)C
InChI:   InChI=1/C20H25N3O3S/c1-19(2,3)23-16(24)14-13(9-10-27-4)22-20(15(14)17(23)25)11-7-5-6-8-12(11)21-18(20)26/h5-8,13-15,22H,9-10H2,1-4H3,(H,21,26)/t13-,14+,15-,20+/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)=105.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.91612  SlogP: 2.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245146  Sterimol/B1: 2.3491  Sterimol/B2: 4.01692  Sterimol/B3: 4.61062
  Sterimol/B4: 10.1336  Sterimol/L: 14.3855 
 
 Surface and Volume Properties
  Accessible surface: 593.995  Positive charged surface: 366.25  Negative charged surface: 227.744  Volume: 356.625
  Hydrophobic surface: 406.057  Hydrophilic surface: 187.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.