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


ENAMINE-ZINC03264610

 MMsINC code: MMs01338831
Type: Neutral
Formula: C20H23N3O5S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NC(=S)Nc1ccccc1O
InChI:   InChI=1/C20H23N3O5S2/c24-18-4-2-1-3-17(18)21-20(29)22-19(25)10-7-15-5-8-16(9-6-15)30(26,27)23-11-13-28-14-12-23/h1-6,8-9,24H,7,10-14H2,(H2,21,22,25,29)

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)=137.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.552 g/mol  logS: -4.60484  SlogP: 1.85887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240578  Sterimol/B1: 2.43238  Sterimol/B2: 3.01492  Sterimol/B3: 4.94109
  Sterimol/B4: 5.57521  Sterimol/L: 22.9429 
 
 Surface and Volume Properties
  Accessible surface: 713.445  Positive charged surface: 447.909  Negative charged surface: 265.536  Volume: 392.375
  Hydrophobic surface: 491.358  Hydrophilic surface: 222.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.