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


ENAMINE-ZINC03416088

 MMsINC code: MMs01428918
Type: Neutral
Formula: C22H27NO6S
SMILES:   S(Oc1ccccc1C(OCC(=O)NC(CCC)C)=O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C22H27NO6S/c1-5-8-17(4)23-21(24)14-28-22(25)18-9-6-7-10-19(18)29-30(26,27)20-13-15(2)11-12-16(20)3/h6-7,9-13,17H,5,8,14H2,1-4H3,(H,23,24)/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)=102.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.525 g/mol  logS: -6.04231  SlogP: 3.53274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767722  Sterimol/B1: 2.57578  Sterimol/B2: 3.32856  Sterimol/B3: 5.89922
  Sterimol/B4: 8.3126  Sterimol/L: 19.6711 
 
 Surface and Volume Properties
  Accessible surface: 723.072  Positive charged surface: 444.519  Negative charged surface: 278.553  Volume: 403
  Hydrophobic surface: 570.068  Hydrophilic surface: 153.004
 
 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.