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


CHEMDIV-ZINC00261705

 MMsINC code: MMs00847549
Type: Neutral
Formula: C15H21N3O4S
SMILES:   s1cccc1C(=O)NCC(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C15H21N3O4S/c1-2-22-15(21)18-7-5-11(6-8-18)17-13(19)10-16-14(20)12-4-3-9-23-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,16,20)(H,17,19)

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)=14.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -2.53324  SlogP: 1.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036765  Sterimol/B1: 2.10424  Sterimol/B2: 2.81117  Sterimol/B3: 4.29016
  Sterimol/B4: 6.85228  Sterimol/L: 20.6439 
 
 Surface and Volume Properties
  Accessible surface: 614.629  Positive charged surface: 402.482  Negative charged surface: 212.148  Volume: 314
  Hydrophobic surface: 465.046  Hydrophilic surface: 149.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.