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


ANALYTICONDISCOVERY-ZINC04277808

 MMsINC code: MMs00035343
Type: Neutral
Formula: C21H32N4O7S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1ccc(OC)cc1)C(OC)
=O)C
InChI:   InChI=1/C21H32N4O7S/c1-14(2)22-21(28)25-11-10-24(33(5,29)30)13-18(25)19(26)23-17(20(27)32-4)12-15-6-8-16(31-3)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,22,28)(H,23,26)/t17-,18-/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)=130.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.574 g/mol  logS: -2.64613  SlogP: -0.04073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198925  Sterimol/B1: 2.04528  Sterimol/B2: 3.58774  Sterimol/B3: 7.8125
  Sterimol/B4: 11.5004  Sterimol/L: 17.4857 
 
 Surface and Volume Properties
  Accessible surface: 749.318  Positive charged surface: 531.038  Negative charged surface: 218.281  Volume: 442.625
  Hydrophobic surface: 583.764  Hydrophilic surface: 165.554
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.