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PUBCHEM-ZINC04586737

 MMsINC code: MMs03137919
Type: Neutral
Formula: C11H16N2O4S
SMILES:   s1cc(nc1CN(C(=O)C)CCOC)C(OC)=O
InChI:   InChI=1/C11H16N2O4S/c1-8(14)13(4-5-16-2)6-10-12-9(7-18-10)11(15)17-3/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -0.81112  SlogP: 1.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920208  Sterimol/B1: 2.26323  Sterimol/B2: 3.59552  Sterimol/B3: 3.67218
  Sterimol/B4: 8.03576  Sterimol/L: 13.5186 
 
 Surface and Volume Properties
  Accessible surface: 503.255  Positive charged surface: 363.607  Negative charged surface: 139.648  Volume: 247.5
  Hydrophobic surface: 410.587  Hydrophilic surface: 92.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.