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


PUBCHEM-ZINC05829524

 MMsINC code: MMs03404625
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S1C(CC(=O)c2ccccc2)C(=O)N=C1NC(=O)C
InChI:   InChI=1/C13H12N2O3S/c1-8(16)14-13-15-12(18)11(19-13)7-10(17)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,14,15,16,18)/t11-/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)=36.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -3.81771  SlogP: 1.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715869  Sterimol/B1: 2.62693  Sterimol/B2: 2.793  Sterimol/B3: 4.82143
  Sterimol/B4: 5.31238  Sterimol/L: 16.5095 
 
 Surface and Volume Properties
  Accessible surface: 490.604  Positive charged surface: 257.981  Negative charged surface: 232.624  Volume: 242.625
  Hydrophobic surface: 310.397  Hydrophilic surface: 180.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.