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


PUBCHEM-ZINC02039628

 MMsINC code: MMs02862601
Type: Neutral
Formula: C16H20O3S
SMILES:   S(O)(=O)(=O)c1cc(c2c(cc(cc2)C(C)C)c1)C(C)C
InChI:   InChI=1/C16H20O3S/c1-10(2)12-5-6-15-13(7-12)8-14(20(17,18)19)9-16(15)11(3)4/h5-11H,1-4H3,(H,17,18,19)

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)=56.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -6.32155  SlogP: 3.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988556  Sterimol/B1: 2.41382  Sterimol/B2: 4.84669  Sterimol/B3: 4.85393
  Sterimol/B4: 6.01861  Sterimol/L: 13.4412 
 
 Surface and Volume Properties
  Accessible surface: 527.328  Positive charged surface: 293.847  Negative charged surface: 223.824  Volume: 278.375
  Hydrophobic surface: 328.644  Hydrophilic surface: 198.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02862602
PUBCHEM-ZINC02039628