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


ENAMINE-ZINC06881441

 MMsINC code: MMs01709752
Type: Tautomer
Formula: C23H37N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC(CCC)C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C23H37N3O3S/c1-3-7-19(2)24-23(27)18-25-14-16-26(17-15-25)30(28,29)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h10-13,19-20H,3-9,14-18H2,1-2H3,(H,24,27)/t19-/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)=83.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.633 g/mol  logS: -5.83713  SlogP: 3.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721769  Sterimol/B1: 2.66672  Sterimol/B2: 3.51951  Sterimol/B3: 5.99933
  Sterimol/B4: 8.50568  Sterimol/L: 20.8078 
 
 Surface and Volume Properties
  Accessible surface: 754.056  Positive charged surface: 554.111  Negative charged surface: 199.945  Volume: 437.75
  Hydrophobic surface: 620.939  Hydrophilic surface: 133.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01709751
ENAMINE-ZINC06881441