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


PUBCHEM-ZINC00408952

 MMsINC code: MMs02677904
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S=C1NC=2N(C)C(=O)N(C)C(=O)C=2N1CC(OCC)=O
InChI:   InChI=1/C11H14N4O4S/c1-4-19-6(16)5-15-7-8(12-10(15)20)13(2)11(18)14(3)9(7)17/h4-5H2,1-3H3,(H,12,20)

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)=33.5874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -2.86698  SlogP: -0.5675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651281  Sterimol/B1: 2.95816  Sterimol/B2: 3.78743  Sterimol/B3: 4.49076
  Sterimol/B4: 6.70939  Sterimol/L: 14.6732 
 
 Surface and Volume Properties
  Accessible surface: 505.072  Positive charged surface: 351.2  Negative charged surface: 153.872  Volume: 255.75
  Hydrophobic surface: 281.754  Hydrophilic surface: 223.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.