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


PUBCHEM-ZINC02900807

 MMsINC code: MMs02956385
Type: Ionized
Formula: C10H15O3S-
SMILES:   S(=O)(=O)([O-])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C10H16O3S/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,11,12,13)/p-1/t7-,8+,9-,10-

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)=32.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -2.50909  SlogP: 1.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.562163  Sterimol/B1: 2.52201  Sterimol/B2: 3.61087  Sterimol/B3: 3.88165
  Sterimol/B4: 5.40302  Sterimol/L: 9.14246 
 
 Surface and Volume Properties
  Accessible surface: 357.497  Positive charged surface: 228.256  Negative charged surface: 129.24  Volume: 188
  Hydrophobic surface: 259.3  Hydrophilic surface: 98.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs02956384
PUBCHEM-ZINC02900807