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


PUBCHEM-ZINC05592634

 MMsINC code: MMs03316789
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1cc(cc(C)c1C)C)C
InChI:   InChI=1/C15H17NO3S/c1-8-5-9(2)10(3)12(6-8)19-7-13-16-11(4)14(20-13)15(17)18/h5-6H,7H2,1-4H3,(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)=64.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.44863  SlogP: 3.92038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728928  Sterimol/B1: 2.18601  Sterimol/B2: 4.11364  Sterimol/B3: 4.30763
  Sterimol/B4: 7.48786  Sterimol/L: 15.4586 
 
 Surface and Volume Properties
  Accessible surface: 548.025  Positive charged surface: 321.236  Negative charged surface: 226.789  Volume: 275.625
  Hydrophobic surface: 438.341  Hydrophilic surface: 109.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03316790
PUBCHEM-ZINC05592634