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


PUBCHEM-ZINC05651107

 MMsINC code: MMs03337370
Type: Neutral
Formula: C14H16O3S
SMILES:   S(O)(=O)(=O)c1cc(cc2c1cccc2)C(CC)C
InChI:   InChI=1/C14H16O3S/c1-3-10(2)12-8-11-6-4-5-7-13(11)14(9-12)18(15,16)17/h4-10H,3H2,1-2H3,(H,15,16,17)/t10-/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)=49.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -5.33241  SlogP: 3.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930935  Sterimol/B1: 2.42609  Sterimol/B2: 4.81393  Sterimol/B3: 5.20247
  Sterimol/B4: 5.80856  Sterimol/L: 12.8485 
 
 Surface and Volume Properties
  Accessible surface: 472.556  Positive charged surface: 245.839  Negative charged surface: 214.761  Volume: 243.625
  Hydrophobic surface: 320.128  Hydrophilic surface: 152.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03337371
PUBCHEM-ZINC05651107