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


AURORAFEINCHEMIE-ZINC06744789

 MMsINC code: MMs00480911
Type: Ionized
Formula: C9H16NO5S-
SMILES:   S1(=O)(=O)CC(NC(CCC)C(=O)[O-])C(O)C1
InChI:   InChI=1/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/p-1/t6-,7+,8-/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)=29.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.295 g/mol  logS: -0.71544  SlogP: -2.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903381  Sterimol/B1: 3.19425  Sterimol/B2: 3.21061  Sterimol/B3: 3.24784
  Sterimol/B4: 5.81591  Sterimol/L: 12.9913 
 
 Surface and Volume Properties
  Accessible surface: 429.039  Positive charged surface: 240.428  Negative charged surface: 188.611  Volume: 212.75
  Hydrophobic surface: 237.213  Hydrophilic surface: 191.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs00480910
AURORAFEINCHEMIE-ZINC06744789