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


ENAMINE-ZINC03494800

 MMsINC code: MMs01473235
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1CC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O4S/c1-13(2)11-23-18(14-5-7-15(25-3)8-6-14)21-22-20(23)28-12-16-9-10-17(27-16)19(24)26-4/h5-10,13H,11-12H2,1-4H3

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)=84.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -7.02144  SlogP: 4.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554551  Sterimol/B1: 2.32475  Sterimol/B2: 3.09418  Sterimol/B3: 4.92873
  Sterimol/B4: 7.39484  Sterimol/L: 21.7029 
 
 Surface and Volume Properties
  Accessible surface: 693.097  Positive charged surface: 459.748  Negative charged surface: 233.348  Volume: 377.125
  Hydrophobic surface: 525.598  Hydrophilic surface: 167.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.