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


PUBCHEM-ZINC02384902

 MMsINC code: MMs02886426
Type: Ionized
Formula: C17H20N3O5S-
SMILES:   S(=O)(=O)(NC(CCC(=O)N)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H21N3O5S/c1-20(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)19-13(17(22)23)9-10-16(18)21/h3-8,13,19H,9-10H2,1-2H3,(H2,18,21)(H,22,23)/p-1/t13-/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)=58.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -3.64669  SlogP: -0.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983171  Sterimol/B1: 3.04392  Sterimol/B2: 4.87587  Sterimol/B3: 5.12446
  Sterimol/B4: 6.44259  Sterimol/L: 17.5164 
 
 Surface and Volume Properties
  Accessible surface: 587.197  Positive charged surface: 365.957  Negative charged surface: 217.416  Volume: 334.75
  Hydrophobic surface: 351.65  Hydrophilic surface: 235.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02886425
PUBCHEM-ZINC02384902