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


PUBCHEM-ZINC05482339

 MMsINC code: MMs03282193
Type: Neutral
Formula: C16H17NO2S
SMILES:   S1C(C)(C)C(NC1c1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C16H17NO2S/c1-16(2)13(15(18)19)17-14(20-16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13-14,17H,1-2H3,(H,18,19)/t13-,14+/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)=102.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -4.67497  SlogP: 3.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110545  Sterimol/B1: 3.43603  Sterimol/B2: 3.55501  Sterimol/B3: 4.57419
  Sterimol/B4: 6.56128  Sterimol/L: 13.4837 
 
 Surface and Volume Properties
  Accessible surface: 486.434  Positive charged surface: 271.063  Negative charged surface: 204.556  Volume: 270.375
  Hydrophobic surface: 346.81  Hydrophilic surface: 139.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03282194
PUBCHEM-ZINC05482339