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


ANALYTICONDISCOVERY-ZINC04277797

 MMsINC code: MMs00035330
Type: Neutral
Formula: C17H25N3O6S
SMILES:   S(=O)(=O)(N1CCNCC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C
InChI:   InChI=1/C17H25N3O6S/c1-25-13-6-4-12(5-7-13)10-14(17(22)26-2)19-16(21)15-11-18-8-9-20(15)27(3,23)24/h4-7,14-15,18H,8-11H2,1-3H3,(H,19,21)/t14-,15-/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)=122.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.468 g/mol  logS: -1.85085  SlogP: -0.87113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17789  Sterimol/B1: 2.48  Sterimol/B2: 4.44488  Sterimol/B3: 4.63136
  Sterimol/B4: 11.0062  Sterimol/L: 14.5473 
 
 Surface and Volume Properties
  Accessible surface: 631.941  Positive charged surface: 477.189  Negative charged surface: 154.753  Volume: 356.625
  Hydrophobic surface: 512.429  Hydrophilic surface: 119.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.