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


PUBCHEM-ZINC02810835

 MMsINC code: MMs02931513
Type: Neutral
Formula: C12H14N2O8S3
SMILES:   S(=O)(=O)(NC)c1cc(O)c2c(c1)cc(S(=O)(=O)NC)cc2S(O)(=O)=O
InChI:   InChI=1/C12H14N2O8S3/c1-13-23(16,17)8-3-7-4-9(24(18,19)14-2)6-11(25(20,21)22)12(7)10(15)5-8/h3-6,13-15H,1-2H3,(H,20,21,22)

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)=16.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.448 g/mol  logS: -2.62684  SlogP: -0.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827868  Sterimol/B1: 2.7133  Sterimol/B2: 4.59566  Sterimol/B3: 4.73153
  Sterimol/B4: 5.92623  Sterimol/L: 14.6411 
 
 Surface and Volume Properties
  Accessible surface: 554.209  Positive charged surface: 299.622  Negative charged surface: 245.14  Volume: 296.5
  Hydrophobic surface: 243.712  Hydrophilic surface: 310.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02931514
PUBCHEM-ZINC02810835