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


NCID-ZINC05045605

 MMsINC code: MMs02431207
Type: Neutral
Formula: C21H18N4O8S2
SMILES:   S(O)(=O)(=O)c1ccc(N2N=C(C)\C(=C/c3c(nn(c3O)-c3ccc(S(O)(=O)=O
)cc3)C)\C2=O)cc1
InChI:   InChI=1/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,26H,1-2H3,(H,28,29,30)(H,31,32,33)/b19-11+

Download   format file 
Drug Similarity  |  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)=146.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.527 g/mol  logS: -4.97528  SlogP: 1.05442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361157  Sterimol/B1: 2.1767  Sterimol/B2: 2.81234  Sterimol/B3: 4.70142
  Sterimol/B4: 9.57118  Sterimol/L: 22.6529 
 
 Surface and Volume Properties
  Accessible surface: 743.123  Positive charged surface: 343.333  Negative charged surface: 399.79  Volume: 411.875
  Hydrophobic surface: 405.895  Hydrophilic surface: 337.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02431208
NCID-ZINC05045605