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CHEMBRIDGE-ZINC02735144

 MMsINC code: MMs00714288
Type: Neutral
Formula: C11H16N2O4S
SMILES:   s1cc(nc1NC(=O)COCC)CC(OCC)=O
InChI:   InChI=1/C11H16N2O4S/c1-3-16-6-9(14)13-11-12-8(7-18-11)5-10(15)17-4-2/h7H,3-6H2,1-2H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -2.45152  SlogP: 1.22367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203955  Sterimol/B1: 2.55451  Sterimol/B2: 3.59506  Sterimol/B3: 3.62684
  Sterimol/B4: 5.30836  Sterimol/L: 18.8077 
 
 Surface and Volume Properties
  Accessible surface: 541.459  Positive charged surface: 376.593  Negative charged surface: 164.866  Volume: 247.125
  Hydrophobic surface: 376.565  Hydrophilic surface: 164.894
 
 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
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Ions/Tautomers related molecules: no related molecules available.