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


VITASM-ZINC04694877

 MMsINC code: MMs03957522
Type: Neutral
Formula: C13H13NO4S2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(C(C(OCC)=O)C)C1=O
InChI:   InChI=1/C13H13NO4S2/c1-3-18-12(16)8(2)14-11(15)10(20-13(14)17)7-9-5-4-6-19-9/h4-8H,3H2,1-2H3/b10-7+/t8-/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)=49.7852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.85393  SlogP: 2.736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996117  Sterimol/B1: 2.4627  Sterimol/B2: 3.02666  Sterimol/B3: 4.55079
  Sterimol/B4: 6.79654  Sterimol/L: 15.3262 
 
 Surface and Volume Properties
  Accessible surface: 522.725  Positive charged surface: 271.027  Negative charged surface: 251.697  Volume: 264.875
  Hydrophobic surface: 359.823  Hydrophilic surface: 162.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.