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


ENAMINE-ZINC03335895

 MMsINC code: MMs01379735
Type: Ionized
Formula: C13H16N3O4S-
SMILES:   S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)C)CCC(=O)[O-]
InChI:   InChI=1/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)/p-1

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)=5.93239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -1.61721  SlogP: -0.13473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073461  Sterimol/B1: 2.37574  Sterimol/B2: 2.56663  Sterimol/B3: 4.4608
  Sterimol/B4: 6.27947  Sterimol/L: 15.7189 
 
 Surface and Volume Properties
  Accessible surface: 515.809  Positive charged surface: 326.841  Negative charged surface: 188.968  Volume: 273
  Hydrophobic surface: 331.928  Hydrophilic surface: 183.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01379734
ENAMINE-ZINC03335895