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


PUBCHEM-ZINC02583548

 MMsINC code: MMs02904412
Type: Neutral
Formula: C8H17NO3S
SMILES:   S(C(CCO)(C)C)CC(N)C(O)=O
InChI:   InChI=1/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/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)=49.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.92327  SlogP: 0.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179297  Sterimol/B1: 2.11666  Sterimol/B2: 3.15649  Sterimol/B3: 4.56775
  Sterimol/B4: 4.8659  Sterimol/L: 12.5783 
 
 Surface and Volume Properties
  Accessible surface: 414.038  Positive charged surface: 279.404  Negative charged surface: 134.634  Volume: 199.375
  Hydrophobic surface: 168.804  Hydrophilic surface: 245.234
 
 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: no related molecules available.