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


IFLAB-ZINC05268129

 MMsINC code: MMs02088878
Type: Neutral
Formula: C16H17NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)Cc1ccc(cc1C)C
InChI:   InChI=1/C16H17NO3S/c1-10-4-5-12(11(2)8-10)9-14(18)17-15-13(6-7-21-15)16(19)20-3/h4-8H,9H2,1-3H3,(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)=70.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -4.71092  SlogP: 3.33271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776164  Sterimol/B1: 3.63637  Sterimol/B2: 4.25795  Sterimol/B3: 4.73726
  Sterimol/B4: 5.17783  Sterimol/L: 17.3073 
 
 Surface and Volume Properties
  Accessible surface: 553.074  Positive charged surface: 341.904  Negative charged surface: 211.17  Volume: 286.125
  Hydrophobic surface: 496.47  Hydrophilic surface: 56.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.