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


ANALYTICONDISCOVERY-ZINC05397923

 MMsINC code: MMs00036113
Type: Neutral
Formula: C16H21N3O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)C
InChI:   InChI=1/C16H21N3O5S/c1-10(16(23)24-3)17-14(21)12-9-18(11(2)20)6-7-19(12)15(22)13-5-4-8-25-13/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,21)/t10-,12-/m1/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)=133.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -2.36242  SlogP: 0.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467365  Sterimol/B1: 3.25008  Sterimol/B2: 3.26225  Sterimol/B3: 5.13449
  Sterimol/B4: 8.36485  Sterimol/L: 15.9835 
 
 Surface and Volume Properties
  Accessible surface: 607.724  Positive charged surface: 396.382  Negative charged surface: 211.343  Volume: 328.25
  Hydrophobic surface: 471.564  Hydrophilic surface: 136.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.