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


NCID-ZINC01567222

 MMsINC code: MMs02228298
Type: Ionized
Formula: C6H11N2O4S2-
SMILES:   S(SC(C[NH3+])C(=O)[O-])C(CN)C(=O)[O-]
InChI:   InChI=1/C6H12N2O4S2/c7-1-3(5(9)10)13-14-4(2-8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-1/t3-,4-/m1/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)=-27.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.296 g/mol  logS: -1.55713  SlogP: -4.1946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103142  Sterimol/B1: 3.12438  Sterimol/B2: 3.65447  Sterimol/B3: 4.2852
  Sterimol/B4: 4.49227  Sterimol/L: 11.3424 
 
 Surface and Volume Properties
  Accessible surface: 386.771  Positive charged surface: 207.295  Negative charged surface: 179.475  Volume: 190.75
  Hydrophobic surface: 90.1058  Hydrophilic surface: 296.6652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02228297
NCID-ZINC01567222