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


ENAMINE-ZINC04218798

 MMsINC code: MMs01535829
Type: Neutral
Formula: C10H15N3O4S2
SMILES:   S(=O)(=O)(N1CCNCC1)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C10H15N3O4S2/c11-18(14,15)9-1-3-10(4-2-9)19(16,17)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H2,11,14,15)

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)=26.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.379 g/mol  logS: -1.44083  SlogP: -1.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805763  Sterimol/B1: 2.4212  Sterimol/B2: 3.47869  Sterimol/B3: 4.04887
  Sterimol/B4: 4.81507  Sterimol/L: 14.6676 
 
 Surface and Volume Properties
  Accessible surface: 481.01  Positive charged surface: 290.428  Negative charged surface: 190.583  Volume: 244.875
  Hydrophobic surface: 265.795  Hydrophilic surface: 215.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01535830
ENAMINE-ZINC04218798