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


NCID-ZINC01725654

 MMsINC code: MMs02349474
Type: Neutral
Formula: C10H14O3S
SMILES:   S(=O)(=O)(C(C(O)C)c1ccccc1)C
InChI:   InChI=1/C10H14O3S/c1-8(11)10(14(2,12)13)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t8-,10+/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)=53.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -1.59428  SlogP: 1.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284036  Sterimol/B1: 2.48297  Sterimol/B2: 3.32275  Sterimol/B3: 4.2117
  Sterimol/B4: 6.2338  Sterimol/L: 10.9583 
 
 Surface and Volume Properties
  Accessible surface: 389.796  Positive charged surface: 221.688  Negative charged surface: 168.107  Volume: 197.25
  Hydrophobic surface: 294.651  Hydrophilic surface: 95.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.