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


PUBCHEM-ZINC03676045

 MMsINC code: MMs03038510
Type: Neutral
Formula: C17H24N2O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(C(C)(C)C)c2C=O)cc1
InChI:   InChI=1/C17H24N2O3S/c1-6-19(7-2)23(21,22)12-8-9-15-13(10-12)14(11-20)16(18-15)17(3,4)5/h8-11,18H,6-7H2,1-5H3

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)=50.3182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -3.16757  SlogP: 3.3084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751601  Sterimol/B1: 2.49528  Sterimol/B2: 2.55309  Sterimol/B3: 5.33937
  Sterimol/B4: 6.84694  Sterimol/L: 15.8741 
 
 Surface and Volume Properties
  Accessible surface: 560.189  Positive charged surface: 337.194  Negative charged surface: 218.665  Volume: 324
  Hydrophobic surface: 358.243  Hydrophilic surface: 201.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.