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


PUBCHEM-ZINC06494348

 MMsINC code: MMs03767210
Type: Neutral
Formula: C12H18N2O5S
SMILES:   S1C(CO)C(O)CC1N1C=C(C(OC)C)C(=O)NC1=O
InChI:   InChI=1/C12H18N2O5S/c1-6(19-2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)20-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t6-,8+,9-,10-/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)=29.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.351 g/mol  logS: -1.60464  SlogP: -0.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086861  Sterimol/B1: 2.52484  Sterimol/B2: 2.62492  Sterimol/B3: 4.56216
  Sterimol/B4: 5.22001  Sterimol/L: 15.0622 
 
 Surface and Volume Properties
  Accessible surface: 507.659  Positive charged surface: 372.313  Negative charged surface: 135.346  Volume: 265.875
  Hydrophobic surface: 280.584  Hydrophilic surface: 227.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.