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


CHEMBRIDGE-ZINC05008513

 MMsINC code: MMs00825345
Type: Neutral
Formula: C12H10N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC)C1=S
InChI:   InChI=1/C12H10N2O4S2/c1-2-13-11(16)10(20-12(13)19)6-7-3-4-9(15)8(5-7)14(17)18/h3-6,15H,2H2,1H3/b10-6+

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)=69.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -4.99344  SlogP: 2.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577343  Sterimol/B1: 2.97886  Sterimol/B2: 3.216  Sterimol/B3: 3.32469
  Sterimol/B4: 6.63035  Sterimol/L: 14.0245 
 
 Surface and Volume Properties
  Accessible surface: 477.469  Positive charged surface: 204.297  Negative charged surface: 273.172  Volume: 252.25
  Hydrophobic surface: 215.444  Hydrophilic surface: 262.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.