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


AURORAFEINCHEMIE-ZINC04081858

 MMsINC code: MMs00467065
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H20N2O4S/c1-25-15-9-8-13-16(17(15)26-2)19(24)22-14(11-27-20(13)22)18(23)21-10-12-6-4-3-5-7-12/h3-9,14,20H,10-11H2,1-2H3,(H,21,23)/t14-,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)=128.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.6101  SlogP: 2.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435483  Sterimol/B1: 2.49307  Sterimol/B2: 4.78964  Sterimol/B3: 4.9037
  Sterimol/B4: 5.72875  Sterimol/L: 20.0687 
 
 Surface and Volume Properties
  Accessible surface: 641.45  Positive charged surface: 436.154  Negative charged surface: 205.297  Volume: 351.5
  Hydrophobic surface: 525.391  Hydrophilic surface: 116.059
 
 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.