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


AURORAFEINCHEMIE-ZINC03831070

 MMsINC code: MMs00456610
Type: Ionized
Formula: C17H19N2O6S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1

Download   format file 
Drug Similarity  |  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)=107.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.413 g/mol  logS: -3.77935  SlogP: -0.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102125  Sterimol/B1: 3.0157  Sterimol/B2: 3.44911  Sterimol/B3: 5.94338
  Sterimol/B4: 6.57591  Sterimol/L: 15.3612 
 
 Surface and Volume Properties
  Accessible surface: 587.543  Positive charged surface: 334.588  Negative charged surface: 222.741  Volume: 334.625
  Hydrophobic surface: 375.268  Hydrophilic surface: 212.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs00456609
AURORAFEINCHEMIE-ZINC03831070