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PUBCHEM-ZINC06701433

MMsINC code: MMs03843182

Type: Neutral
Formula: C19H20N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNCc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H20N2O2S/c20-24(22,23)18-10-8-15(9-11-18)12-13-21-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,21H,12-14H2,(H2,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -5.05924  SlogP: 3.08587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264418  Sterimol/B1: 2.56857  Sterimol/B2: 2.99156  Sterimol/B3: 3.56694
  Sterimol/B4: 7.23165  Sterimol/L: 18.8149 
 
 Surface and Volume Properties
  Accessible surface: 610.722  Positive charged surface: 332.057  Negative charged surface: 268.451  Volume: 324.125
  Hydrophobic surface: 462.42  Hydrophilic surface: 148.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03843183
PUBCHEM-ZINC06701433