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PUBCHEM-ZINC04809621

MMsINC code: MMs03174054

Type: Neutral
Formula: C18H18N2O3S
SMILES:   S(=O)(=O)(n1cc(nc1-c1ccccc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C18H18N2O3S/c1-3-23-16-9-11-17(12-10-16)24(21,22)20-13-14(2)19-18(20)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -5.3067  SlogP: 3.49422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173259  Sterimol/B1: 2.97666  Sterimol/B2: 3.14153  Sterimol/B3: 5.65236
  Sterimol/B4: 6.62131  Sterimol/L: 15.8181 
 
 Surface and Volume Properties
  Accessible surface: 550.01  Positive charged surface: 325.418  Negative charged surface: 224.592  Volume: 312.375
  Hydrophobic surface: 439.589  Hydrophilic surface: 110.421
 
 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.