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


AURORAFEINCHEMIE-ZINC04074098

 MMsINC code: MMs00466846
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C21H22N2O4S/c1-12-4-6-13(7-5-12)10-22-19(24)15-11-28-21-14-8-9-16(26-2)18(27-3)17(14)20(25)23(15)21/h4-9,15,21H,10-11H2,1-3H3,(H,22,24)/t15-,21-/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)=115.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.08402  SlogP: 3.26032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265255  Sterimol/B1: 3.44653  Sterimol/B2: 3.96616  Sterimol/B3: 4.4601
  Sterimol/B4: 5.5721  Sterimol/L: 21.6027 
 
 Surface and Volume Properties
  Accessible surface: 674.794  Positive charged surface: 453.328  Negative charged surface: 221.466  Volume: 372
  Hydrophobic surface: 548.929  Hydrophilic surface: 125.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.