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


ENAMINE-ZINC03610086

 MMsINC code: MMs01523698
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1
InChI:   InChI=1/C21H22N2O4S/c1-15-5-4-12-23(14-15)28(25,26)18-10-8-17(9-11-18)22-21(24)20-13-16-6-2-3-7-19(16)27-20/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,22,24)/t15-/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)=61.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.8226  SlogP: 4.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472457  Sterimol/B1: 2.38935  Sterimol/B2: 2.8312  Sterimol/B3: 5.74206
  Sterimol/B4: 6.557  Sterimol/L: 20.6495 
 
 Surface and Volume Properties
  Accessible surface: 659.985  Positive charged surface: 398.64  Negative charged surface: 255.887  Volume: 364.75
  Hydrophobic surface: 533.269  Hydrophilic surface: 126.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.