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


PUBCHEM-ZINC06523431

 MMsINC code: MMs03781549
Type: Neutral
Formula: C10H16N2O4S
SMILES:   S(C(N1C=C(C)C(=O)NC1=O)CCO)CCO
InChI:   InChI=1/C10H16N2O4S/c1-7-6-12(10(16)11-9(7)15)8(2-3-13)17-5-4-14/h6,8,13-14H,2-5H2,1H3,(H,11,15,16)/t8-/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)=10.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -0.99331  SlogP: -0.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162991  Sterimol/B1: 2.48783  Sterimol/B2: 2.565  Sterimol/B3: 5.41287
  Sterimol/B4: 7.64522  Sterimol/L: 13.9451 
 
 Surface and Volume Properties
  Accessible surface: 473.412  Positive charged surface: 319.383  Negative charged surface: 154.03  Volume: 233.125
  Hydrophobic surface: 243.312  Hydrophilic surface: 230.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.