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


PUBCHEM-ZINC05699408

 MMsINC code: MMs03352525
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1cccc1C(O)(C(OC1CCCN(C1)C)=O)c1ccccc1
InChI:   InChI=1/C18H21NO3S/c1-19-11-5-9-15(13-19)22-17(20)18(21,16-10-6-12-23-16)14-7-3-2-4-8-14/h2-4,6-8,10,12,15,21H,5,9,11,13H2,1H3/t15-,18-/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)=98.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -3.58891  SlogP: 2.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110843  Sterimol/B1: 3.10876  Sterimol/B2: 3.82652  Sterimol/B3: 4.0622
  Sterimol/B4: 8.07861  Sterimol/L: 13.6259 
 
 Surface and Volume Properties
  Accessible surface: 583.422  Positive charged surface: 376.794  Negative charged surface: 206.628  Volume: 318.5
  Hydrophobic surface: 541.108  Hydrophilic surface: 42.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03352526
PUBCHEM-ZINC05699408