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


ENAMINE-ZINC04985330

 MMsINC code: MMs01572328
Type: Neutral
Formula: C15H10N2O6S
SMILES:   S(=O)(=O)(N)c1cc(N2C(=O)c3c(ccc(c3)C(O)=O)C2=O)ccc1
InChI:   InChI=1/C15H10N2O6S/c16-24(22,23)10-3-1-2-9(7-10)17-13(18)11-5-4-8(15(20)21)6-12(11)14(17)19/h1-7H,(H,20,21)(H2,16,22,23)

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)=48.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.319 g/mol  logS: -3.9546  SlogP: 0.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161283  Sterimol/B1: 2.51792  Sterimol/B2: 2.84894  Sterimol/B3: 3.13079
  Sterimol/B4: 6.69075  Sterimol/L: 17.069 
 
 Surface and Volume Properties
  Accessible surface: 525.466  Positive charged surface: 253.031  Negative charged surface: 272.434  Volume: 273.125
  Hydrophobic surface: 229.688  Hydrophilic surface: 295.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01572329
ENAMINE-ZINC04985330