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


NCID-ZINC01868655

 MMsINC code: MMs02375692
Type: Neutral
Formula: C8H13NO3S
SMILES:   S1C(C)C(N(C=O)C1(C)C)C(O)=O
InChI:   InChI=1/C8H13NO3S/c1-5-6(7(11)12)9(4-10)8(2,3)13-5/h4-6H,1-3H3,(H,11,12)/t5-,6+/m1/s1

Download   format file 
Drug Similarity  |  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)=30.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.72755  SlogP: 0.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277765  Sterimol/B1: 2.47334  Sterimol/B2: 2.89478  Sterimol/B3: 4.0348
  Sterimol/B4: 5.92671  Sterimol/L: 9.55249 
 
 Surface and Volume Properties
  Accessible surface: 374.023  Positive charged surface: 223.709  Negative charged surface: 150.314  Volume: 184.625
  Hydrophobic surface: 167.144  Hydrophilic surface: 206.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02375693
NCID-ZINC01868655