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


IFLAB-ZINC04585787

 MMsINC code: MMs02063896
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   s1ccc(C(=O)NC)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C15H16N2O2S2/c1-3-20-11-6-4-5-10(9-11)13(18)17-15-12(7-8-21-15)14(19)16-2/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18)

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)=53.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -4.81462  SlogP: 3.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00588545  Sterimol/B1: 2.37596  Sterimol/B2: 2.37715  Sterimol/B3: 4.67736
  Sterimol/B4: 5.23668  Sterimol/L: 18.0282 
 
 Surface and Volume Properties
  Accessible surface: 565.314  Positive charged surface: 327.195  Negative charged surface: 238.119  Volume: 295.5
  Hydrophobic surface: 434.56  Hydrophilic surface: 130.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.