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


ENAMINE-ZINC03391979

 MMsINC code: MMs01414069
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1cc3OCOc3cc1)cccc2)CC
InChI:   InChI=1/C20H22N2O5S/c1-2-28(24,25)22-12-16-6-4-3-5-15(16)10-17(22)20(23)21-11-14-7-8-18-19(9-14)27-13-26-18/h3-9,17H,2,10-13H2,1H3,(H,21,23)/t17-/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)=85.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.64913  SlogP: 2.34087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815311  Sterimol/B1: 1.969  Sterimol/B2: 2.55799  Sterimol/B3: 4.91354
  Sterimol/B4: 9.69747  Sterimol/L: 17.8042 
 
 Surface and Volume Properties
  Accessible surface: 641.489  Positive charged surface: 411.203  Negative charged surface: 230.286  Volume: 357.75
  Hydrophobic surface: 491.462  Hydrophilic surface: 150.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.