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


PUBCHEM-ZINC05714127

 MMsINC code: MMs03356151
Type: Neutral
Formula: C14H19N3O4S
SMILES:   s1c/2c(cc1)C(NC(=O)CNC(OC(C)(C)C)=O)C\C\2=N/O
InChI:   InChI=1/C14H19N3O4S/c1-14(2,3)21-13(19)15-7-11(18)16-9-6-10(17-20)12-8(9)4-5-22-12/h4-5,9,20H,6-7H2,1-3H3,(H,15,19)(H,16,18)/b17-10-/t9-/m0/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)=74.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -2.71959  SlogP: 2.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431122  Sterimol/B1: 2.44543  Sterimol/B2: 3.43357  Sterimol/B3: 3.44135
  Sterimol/B4: 6.9109  Sterimol/L: 18.3741 
 
 Surface and Volume Properties
  Accessible surface: 578.201  Positive charged surface: 349.813  Negative charged surface: 228.388  Volume: 292.25
  Hydrophobic surface: 350.594  Hydrophilic surface: 227.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.