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PUBCHEM-ZINC04856736

 MMsINC code: MMs03178905
Type: Neutral
Formula: C12H18N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC)CC)c1ccc(OC)cc1
InChI:   InChI=1/C12H18N2O4S/c1-4-14(9-12(15)13-2)19(16,17)11-7-5-10(18-3)6-8-11/h5-8H,4,9H2,1-3H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -1.8486  SlogP: 0.4518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737106  Sterimol/B1: 2.41308  Sterimol/B2: 2.561  Sterimol/B3: 5.28661
  Sterimol/B4: 6.87374  Sterimol/L: 16.2368 
 
 Surface and Volume Properties
  Accessible surface: 503.246  Positive charged surface: 352.597  Negative charged surface: 150.649  Volume: 261.125
  Hydrophobic surface: 370.306  Hydrophilic surface: 132.94
 
 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.