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


NCID-ZINC05955606

MMsINC code: MMs02513160

Type: Neutral
Formula: C18H21NO3S
SMILES:   S(=O)(NC(CC(OC)=O)(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO3S/c1-14-9-11-16(12-10-14)23(21)19-18(2,13-17(20)22-3)15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3/t18-,23-/m1/s1

Download   format file 
Drug Similarity  |  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)=97.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -4.23146  SlogP: 3.39722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197326  Sterimol/B1: 2.95605  Sterimol/B2: 4.40879  Sterimol/B3: 5.87329
  Sterimol/B4: 6.94839  Sterimol/L: 15.4001 
 
 Surface and Volume Properties
  Accessible surface: 579.032  Positive charged surface: 356.183  Negative charged surface: 222.849  Volume: 316.125
  Hydrophobic surface: 510.313  Hydrophilic surface: 68.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.