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


ANALYTICONDISCOVERY-ZINC04277800

 MMsINC code: MMs00035333
Type: Neutral
Formula: C21H32N4O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)NC(C)C
)C
InChI:   InChI=1/C21H32N4O7S/c1-14(2)22-21(28)24-10-11-25(33(5,29)30)18(13-24)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)=108.05 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: 0.121119  Sterimol/B1: 2.5706  Sterimol/B2: 5.06198  Sterimol/B3: 7.27978
  Sterimol/B4: 9.24384  Sterimol/L: 18.4285 
 
 Surface and Volume Properties
  Accessible surface: 762.846  Positive charged surface: 557.866  Negative charged surface: 204.98  Volume: 440.375
  Hydrophobic surface: 600.164  Hydrophilic surface: 162.682
 
 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.