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


IBS-ZINC06669031

 MMsINC code: MMs01964618
Type: Neutral
Formula: C18H27N3O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NCCO)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H27N3O6S/c1-13(17(23)19-9-12-22)20-18(24)14-7-10-21(11-8-14)28(25,26)16-5-3-15(27-2)4-6-16/h3-6,13-14,22H,7-12H2,1-2H3,(H,19,23)(H,20,24)/t13-/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)=57.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.495 g/mol  logS: -2.12749  SlogP: -0.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432443  Sterimol/B1: 3.14676  Sterimol/B2: 3.35091  Sterimol/B3: 4.59762
  Sterimol/B4: 5.25635  Sterimol/L: 22.679 
 
 Surface and Volume Properties
  Accessible surface: 689.949  Positive charged surface: 486.752  Negative charged surface: 203.197  Volume: 375.125
  Hydrophobic surface: 486.347  Hydrophilic surface: 203.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.