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


NCID-ZINC01862713

 MMsINC code: MMs02374255
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(Cc1ccccc1)CCOCN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C15H18N2O3S/c1-12-9-17(15(19)16-14(12)18)11-20-7-8-21-10-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,16,18,19)

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)=19.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -2.93193  SlogP: 2.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718388  Sterimol/B1: 2.0935  Sterimol/B2: 2.56355  Sterimol/B3: 4.72688
  Sterimol/B4: 7.08908  Sterimol/L: 16.3757 
 
 Surface and Volume Properties
  Accessible surface: 577.791  Positive charged surface: 362.574  Negative charged surface: 215.217  Volume: 288.75
  Hydrophobic surface: 408.278  Hydrophilic surface: 169.513
 
 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.