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


AURORAFEINCHEMIE-ZINC04081615

 MMsINC code: MMs00466995
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S1C2N(C(C(=O)NCc3cc4OCOc4cc3)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C21H20N2O4S/c1-21(2)17(23-19(25)13-5-3-4-6-14(13)20(23)28-21)18(24)22-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,17,20H,10-11H2,1-2H3,(H,22,24)/t17-,20+/m1/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)=111.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.11886  SlogP: 3.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605341  Sterimol/B1: 2.15975  Sterimol/B2: 2.7658  Sterimol/B3: 5.79288
  Sterimol/B4: 6.68296  Sterimol/L: 19.1882 
 
 Surface and Volume Properties
  Accessible surface: 633.362  Positive charged surface: 374.715  Negative charged surface: 258.647  Volume: 360.375
  Hydrophobic surface: 445.151  Hydrophilic surface: 188.211
 
 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.