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


ENAMINE-ZINC03201251

 MMsINC code: MMs01304412
Type: Neutral
Formula: C17H13NO4S2
SMILES:   s1cc(-c2ccc(OC)cc2)c(C(O)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H13NO4S2/c1-22-11-6-4-10(5-7-11)12-9-24-16(14(12)17(20)21)18-15(19)13-3-2-8-23-13/h2-9H,1H3,(H,18,19)(H,20,21)

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)=76.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -5.57271  SlogP: 4.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251986  Sterimol/B1: 2.54851  Sterimol/B2: 2.71258  Sterimol/B3: 3.81088
  Sterimol/B4: 6.00884  Sterimol/L: 19.1813 
 
 Surface and Volume Properties
  Accessible surface: 586.145  Positive charged surface: 289.2  Negative charged surface: 296.945  Volume: 308.75
  Hydrophobic surface: 461.431  Hydrophilic surface: 124.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01304413
ENAMINE-ZINC03201251