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


IFLAB-ZINC03016155

 MMsINC code: MMs02004798
Type: Neutral
Formula: C14H19N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC)c1ccccc1
InChI:   InChI=1/C14H19N3O5S/c1-15-13(18)14(19)16-10-12-17(8-5-9-22-12)23(20,21)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,18)(H,16,19)/t12-/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)=87.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.388 g/mol  logS: -2.01756  SlogP: -0.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174985  Sterimol/B1: 2.65019  Sterimol/B2: 3.30279  Sterimol/B3: 4.97225
  Sterimol/B4: 7.93976  Sterimol/L: 14.9018 
 
 Surface and Volume Properties
  Accessible surface: 545.429  Positive charged surface: 377.565  Negative charged surface: 167.864  Volume: 295.125
  Hydrophobic surface: 421.725  Hydrophilic surface: 123.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.