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


ENAMINE-ZINC03556408

 MMsINC code: MMs01506649
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OC(C(=O)N(CC)c1ccccc1)C)=O
InChI:   InChI=1/C23H28N2O5S/c1-3-25(20-12-6-4-7-13-20)22(26)18(2)30-23(27)19-11-10-14-21(17-19)31(28,29)24-15-8-5-9-16-24/h4,6-7,10-14,17-18H,3,5,8-9,15-16H2,1-2H3/t18-/m0/s1

Download   format file 
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)=108.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -4.97918  SlogP: 3.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341133  Sterimol/B1: 2.56599  Sterimol/B2: 2.8693  Sterimol/B3: 5.66468
  Sterimol/B4: 7.8002  Sterimol/L: 21.2538 
 
 Surface and Volume Properties
  Accessible surface: 731.89  Positive charged surface: 439.256  Negative charged surface: 292.635  Volume: 415.375
  Hydrophobic surface: 584.987  Hydrophilic surface: 146.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.