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PUBCHEM-ZINC02883434

 MMsINC code: MMs02953251
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N)CC)c1ccc(OC)cc1
InChI:   InChI=1/C11H16N2O4S/c1-3-13(8-11(12)14)18(15,16)10-6-4-9(17-2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -1.95459  SlogP: 0.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968929  Sterimol/B1: 2.41038  Sterimol/B2: 2.55932  Sterimol/B3: 5.29204
  Sterimol/B4: 6.62876  Sterimol/L: 14.9311 
 
 Surface and Volume Properties
  Accessible surface: 469.568  Positive charged surface: 303.675  Negative charged surface: 165.893  Volume: 241.5
  Hydrophobic surface: 280.966  Hydrophilic surface: 188.602
 
 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.