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


PUBCHEM-ZINC01855948

 MMsINC code: MMs02828232
Type: Ionized
Formula: C16H25O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)C(CCCCC)CCCC
InChI:   InChI=1/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)/p-1/t14-/m1/s1

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)=33.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.439 g/mol  logS: -6.61737  SlogP: 4.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087523  Sterimol/B1: 3.49812  Sterimol/B2: 3.97558  Sterimol/B3: 4.97963
  Sterimol/B4: 8.03786  Sterimol/L: 16.5475 
 
 Surface and Volume Properties
  Accessible surface: 586.533  Positive charged surface: 363.212  Negative charged surface: 223.321  Volume: 302.5
  Hydrophobic surface: 429.106  Hydrophilic surface: 157.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs02828231
PUBCHEM-ZINC01855948