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


ANALYTICONDISCOVERY-ZINC04147952

 MMsINC code: MMs00029216
Type: Neutral
Formula: C17H24N4O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C)C(=O)NC(Cc1cccnc1)C(OC)=O)C
InChI:   InChI=1/C17H24N4O6S/c1-12(22)21-8-7-20(28(3,25)26)11-15(21)16(23)19-14(17(24)27-2)9-13-5-4-6-18-10-13/h4-6,10,14-15H,7-9,11H2,1-3H3,(H,19,23)/t14-,15+/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)=134.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.467 g/mol  logS: -0.84933  SlogP: -1.22583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827582  Sterimol/B1: 2.24441  Sterimol/B2: 3.35792  Sterimol/B3: 3.63176
  Sterimol/B4: 11.2334  Sterimol/L: 14.314 
 
 Surface and Volume Properties
  Accessible surface: 647.157  Positive charged surface: 452.769  Negative charged surface: 194.389  Volume: 363.5
  Hydrophobic surface: 514.415  Hydrophilic surface: 132.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.