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


IBS-ZINC00970083

 MMsINC code: MMs01759438
Type: Neutral
Formula: C15H10N2O2S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(NC(=O)c2ccccc2)C1=S
InChI:   InChI=1/C15H10N2O2S3/c18-13(10-5-2-1-3-6-10)16-17-14(19)12(22-15(17)20)9-11-7-4-8-21-11/h1-9H,(H,16,18)/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)=96.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -6.09701  SlogP: 3.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388949  Sterimol/B1: 3.07926  Sterimol/B2: 3.2466  Sterimol/B3: 4.16465
  Sterimol/B4: 5.46989  Sterimol/L: 18.2532 
 
 Surface and Volume Properties
  Accessible surface: 554.207  Positive charged surface: 213.318  Negative charged surface: 340.89  Volume: 290.875
  Hydrophobic surface: 386.722  Hydrophilic surface: 167.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.