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


CHEMDIV-ZINC02928241

 MMsINC code: MMs00892941
Type: Ionized
Formula: C15H12N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C15H13N3O4S2/c19-15(20)12(9-10-5-2-1-3-6-10)18-24(21,22)13-8-4-7-11-14(13)17-23-16-11/h1-8,12,18H,9H2,(H,19,20)/p-1/t12-/m0/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)=39.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -3.81827  SlogP: 0.33077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122128  Sterimol/B1: 2.6859  Sterimol/B2: 4.25314  Sterimol/B3: 5.23495
  Sterimol/B4: 5.49625  Sterimol/L: 15.0041 
 
 Surface and Volume Properties
  Accessible surface: 527.877  Positive charged surface: 266.298  Negative charged surface: 261.579  Volume: 299
  Hydrophobic surface: 313.163  Hydrophilic surface: 214.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00892940
CHEMDIV-ZINC02928241