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


NCID-ZINC05496330

 MMsINC code: MMs02467739
Type: Neutral
Formula: C12H21NO4S
SMILES:   S(CC(NC(=O)C)C(OC)=O)C1CCCCC1O
InChI:   InChI=1/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,15H,3-7H2,1-2H3,(H,13,14)/t9-,10-,11-/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)=61.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.369 g/mol  logS: -1.9239  SlogP: 0.7008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675295  Sterimol/B1: 2.09664  Sterimol/B2: 2.62308  Sterimol/B3: 3.99159
  Sterimol/B4: 8.83969  Sterimol/L: 13.9134 
 
 Surface and Volume Properties
  Accessible surface: 517.826  Positive charged surface: 390.186  Negative charged surface: 127.64  Volume: 260
  Hydrophobic surface: 384.225  Hydrophilic surface: 133.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.