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


CHEMBRIDGE-ZINC00467623

 MMsINC code: MMs00625440
Type: Neutral
Formula: C14H16N2O3S2
SMILES:   s1ccc(C)c1C1N(C(=O)C)C(=S)NC(C)=C1C(OC)=O
InChI:   InChI=1/C14H16N2O3S2/c1-7-5-6-21-12(7)11-10(13(18)19-4)8(2)15-14(20)16(11)9(3)17/h5-6,11H,1-4H3,(H,15,20)/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)=75.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -4.00834  SlogP: 2.37672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226616  Sterimol/B1: 2.1464  Sterimol/B2: 2.80661  Sterimol/B3: 6.07532
  Sterimol/B4: 8.84539  Sterimol/L: 10.9999 
 
 Surface and Volume Properties
  Accessible surface: 496.768  Positive charged surface: 265.871  Negative charged surface: 230.896  Volume: 284
  Hydrophobic surface: 356.884  Hydrophilic surface: 139.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.