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


PUBCHEM-ZINC03931735

 MMsINC code: MMs03084782
Type: Ionized
Formula: C8H11N2O6S-
SMILES:   S=C1NC2(OC(CO)C(O)C(O)C2[O-])C(=O)N1
InChI:   InChI=1/C8H11N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-13H,1H2,(H2,9,10,15,17)/q-1/t2-,3-,4+,5-,8+/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)=40.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.25 g/mol  logS: -0.98424  SlogP: -3.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220472  Sterimol/B1: 2.9552  Sterimol/B2: 3.16533  Sterimol/B3: 4.21731
  Sterimol/B4: 6.81928  Sterimol/L: 12.0118 
 
 Surface and Volume Properties
  Accessible surface: 411.829  Positive charged surface: 212.62  Negative charged surface: 199.209  Volume: 202.5
  Hydrophobic surface: 94.3617  Hydrophilic surface: 317.4673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03084781
PUBCHEM-ZINC03931735