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


NCID-ZINC01596736

 MMsINC code: MMs02250680
Type: Neutral
Formula: C7H12O2S
SMILES:   S(C(=O)C)C1CCCC1O
InChI:   InChI=1/C7H12O2S/c1-5(8)10-7-4-2-3-6(7)9/h6-7,9H,2-4H2,1H3/t6-,7-/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)=23.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -1.5287  SlogP: 1.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08854  Sterimol/B1: 2.66678  Sterimol/B2: 3.01381  Sterimol/B3: 3.73827
  Sterimol/B4: 3.89027  Sterimol/L: 10.9795 
 
 Surface and Volume Properties
  Accessible surface: 345.515  Positive charged surface: 229.02  Negative charged surface: 116.496  Volume: 153.375
  Hydrophobic surface: 239.99  Hydrophilic surface: 105.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.