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


AURORAFEINCHEMIE-ZINC03839779

 MMsINC code: MMs00456651
Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccccc1)CC(O)=O
InChI:   InChI=1/C19H23N3O5S/c23-16(10-28-11-17(24)25)20-13-6-7-22-15(9-13)18(26)21-14(19(22)27)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,20,23)(H,21,26)(H,24,25)/t13-,14+,15-/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)=125.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -3.52057  SlogP: 0.02107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274753  Sterimol/B1: 3.16129  Sterimol/B2: 3.29052  Sterimol/B3: 3.53292
  Sterimol/B4: 6.71723  Sterimol/L: 22.5301 
 
 Surface and Volume Properties
  Accessible surface: 664.948  Positive charged surface: 408.262  Negative charged surface: 256.686  Volume: 363.125
  Hydrophobic surface: 400.216  Hydrophilic surface: 264.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00456652
AURORAFEINCHEMIE-ZINC03839779