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


NCID-ZINC01685776

 MMsINC code: MMs02318909
Type: Neutral
Formula: C14H17NO5S
SMILES:   S1(=O)(=O)N(C(CCC)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C14H17NO5S/c1-3-7-11(14(17)20-4-2)15-13(16)10-8-5-6-9-12(10)21(15,18)19/h5-6,8-9,11H,3-4,7H2,1-2H3/t11-/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)=30.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.60605  SlogP: 1.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128217  Sterimol/B1: 2.36727  Sterimol/B2: 3.38057  Sterimol/B3: 5.06045
  Sterimol/B4: 8.25369  Sterimol/L: 15.1643 
 
 Surface and Volume Properties
  Accessible surface: 530.9  Positive charged surface: 309.395  Negative charged surface: 221.504  Volume: 273.375
  Hydrophobic surface: 381.455  Hydrophilic surface: 149.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.