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


NCID-ZINC01641837

 MMsINC code: MMs02283868
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1cccc1C(O)(C#CC(C)=C)C(OC1CCN(CC1)C)=O
InChI:   InChI=1/C17H21NO3S/c1-13(2)6-9-17(20,15-5-4-12-22-15)16(19)21-14-7-10-18(3)11-8-14/h4-5,12,14,20H,1,7-8,10-11H2,2-3H3/t17-/m0/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)=54.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.20278  SlogP: 2.46411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928345  Sterimol/B1: 1.98215  Sterimol/B2: 3.28888  Sterimol/B3: 4.12157
  Sterimol/B4: 9.76258  Sterimol/L: 16.3702 
 
 Surface and Volume Properties
  Accessible surface: 605.716  Positive charged surface: 394.118  Negative charged surface: 211.598  Volume: 315.5
  Hydrophobic surface: 502.742  Hydrophilic surface: 102.974
 
 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


MMs02283869
NCID-ZINC01641837