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


NCID-ZINC01751562

 MMsINC code: MMs02362312
Type: Neutral
Formula: C7H13NO3S
SMILES:   S(C(CC)C(O)=O)C(C(=O)N)C
InChI:   InChI=1/C7H13NO3S/c1-3-5(7(10)11)12-4(2)6(8)9/h4-5H,3H2,1-2H3,(H2,8,9)(H,10,11)/t4-,5+/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)=30.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -1.71301  SlogP: 0.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153803  Sterimol/B1: 2.08347  Sterimol/B2: 3.09549  Sterimol/B3: 3.54635
  Sterimol/B4: 6.54334  Sterimol/L: 11.2882 
 
 Surface and Volume Properties
  Accessible surface: 384.036  Positive charged surface: 235.554  Negative charged surface: 148.482  Volume: 174.125
  Hydrophobic surface: 140.12  Hydrophilic surface: 243.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02362313
NCID-ZINC01751562