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


PUBCHEM-ZINC00802696

 MMsINC code: MMs02738510
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc(C)c(OC)c(C)c1C
InChI:   InChI=1/C15H23NO4S/c1-10-8-14(11(2)12(3)15(10)19-4)21(17,18)16-9-13-6-5-7-20-13/h8,13,16H,5-7,9H2,1-4H3/t13-/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)=60.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -2.44967  SlogP: 2.07776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157225  Sterimol/B1: 2.22899  Sterimol/B2: 3.47943  Sterimol/B3: 5.25537
  Sterimol/B4: 7.38993  Sterimol/L: 14.7463 
 
 Surface and Volume Properties
  Accessible surface: 548.35  Positive charged surface: 382.989  Negative charged surface: 165.361  Volume: 296.375
  Hydrophobic surface: 459.042  Hydrophilic surface: 89.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.