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


ENAMINE-ZINC03302268

 MMsINC code: MMs01359244
Type: Neutral
Formula: C19H23N3O6S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)c(cc1)C
InChI:   InChI=1/C19H23N3O6S2/c1-4-22(5-2)30(26,27)15-10-13(7-6-12(15)3)19(25)28-11-16(23)21-18-14(17(20)24)8-9-29-18/h6-10H,4-5,11H2,1-3H3,(H2,20,24)(H,21,23)

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)=68.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.54 g/mol  logS: -4.70862  SlogP: 1.98142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365788  Sterimol/B1: 2.52534  Sterimol/B2: 3.07815  Sterimol/B3: 5.99595
  Sterimol/B4: 7.59815  Sterimol/L: 19.0304 
 
 Surface and Volume Properties
  Accessible surface: 707.033  Positive charged surface: 404.866  Negative charged surface: 302.167  Volume: 392.75
  Hydrophobic surface: 451.683  Hydrophilic surface: 255.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.