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


PUBCHEM-ZINC02562385

 MMsINC code: MMs02901541
Type: Ionized
Formula: C6H14NO3S+
SMILES:   S(C)C1C([NH3+])C(O)C(O)C1O
InChI:   InChI=1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4+,5+,6+/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)=45.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.248 g/mol  logS: 0.20939  SlogP: -2.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239897  Sterimol/B1: 3.05056  Sterimol/B2: 3.24752  Sterimol/B3: 3.27573
  Sterimol/B4: 4.16663  Sterimol/L: 10.4442 
 
 Surface and Volume Properties
  Accessible surface: 346.327  Positive charged surface: 247.048  Negative charged surface: 99.2786  Volume: 159.625
  Hydrophobic surface: 146.172  Hydrophilic surface: 200.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02901540
PUBCHEM-ZINC02562385