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


PUBCHEM-ZINC06200550

 MMsINC code: MMs03607980
Type: Neutral
Formula: C12H23N3O4S
SMILES:   S(CCC(NC(=O)NCCN1CCOCC1)C(O)=O)C
InChI:   InChI=1/C12H23N3O4S/c1-20-9-2-10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18)/t10-/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)=33.6187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.399 g/mol  logS: -0.98319  SlogP: -0.1759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591013  Sterimol/B1: 2.09487  Sterimol/B2: 3.46666  Sterimol/B3: 3.95992
  Sterimol/B4: 9.18347  Sterimol/L: 16.6966 
 
 Surface and Volume Properties
  Accessible surface: 584.477  Positive charged surface: 432.854  Negative charged surface: 151.623  Volume: 287.625
  Hydrophobic surface: 386.412  Hydrophilic surface: 198.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.