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


NCID-ZINC01681761

 MMsINC code: MMs02315616
Type: Neutral
Formula: C13H18O4S
SMILES:   S(O)(=O)(=O)C(C1(O)CCCCC1)c1ccccc1
InChI:   InChI=1/C13H18O4S/c14-13(9-5-2-6-10-13)12(18(15,16)17)11-7-3-1-4-8-11/h1,3-4,7-8,12,14H,2,5-6,9-10H2,(H,15,16,17)/t12-/m0/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)=68.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.349 g/mol  logS: -2.64759  SlogP: 1.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211407  Sterimol/B1: 3.29712  Sterimol/B2: 3.43198  Sterimol/B3: 4.25112
  Sterimol/B4: 6.17056  Sterimol/L: 12.0667 
 
 Surface and Volume Properties
  Accessible surface: 445.219  Positive charged surface: 276.968  Negative charged surface: 168.252  Volume: 241.875
  Hydrophobic surface: 335.988  Hydrophilic surface: 109.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02315617
NCID-ZINC01681761