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


IBS-ZINC00446820

 MMsINC code: MMs01736187
Type: Neutral
Formula: C16H14N2O4S
SMILES:   S=C1NC(=O)/C(=C/c2ccc(cc2)C(OC)=O)/C(=O)N1CC=C
InChI:   InChI=1/C16H14N2O4S/c1-3-8-18-14(20)12(13(19)17-16(18)23)9-10-4-6-11(7-5-10)15(21)22-2/h3-7,9H,1,8H2,2H3,(H,17,19,23)/b12-9-

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)=60.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.83635  SlogP: 1.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844498  Sterimol/B1: 2.60541  Sterimol/B2: 4.06643  Sterimol/B3: 4.54615
  Sterimol/B4: 6.64738  Sterimol/L: 16.1608 
 
 Surface and Volume Properties
  Accessible surface: 555.991  Positive charged surface: 326.437  Negative charged surface: 229.554  Volume: 295.25
  Hydrophobic surface: 314.757  Hydrophilic surface: 241.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.