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PUBCHEM-ZINC03893631

 MMsINC code: MMs03083573
Type: Neutral
Formula: C19H24N2O2S
SMILES:   S(=O)(=O)(\N=C(/N(CC)CC)\c1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C19H24N2O2S/c1-5-21(6-2)19(17-10-8-7-9-11-17)20-24(22,23)18-13-12-15(3)14-16(18)4/h7-14H,5-6H2,1-4H3/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -4.85555  SlogP: 3.78074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140702  Sterimol/B1: 3.40741  Sterimol/B2: 4.02533  Sterimol/B3: 4.63016
  Sterimol/B4: 7.39605  Sterimol/L: 15.449 
 
 Surface and Volume Properties
  Accessible surface: 596.678  Positive charged surface: 366.906  Negative charged surface: 229.771  Volume: 341.375
  Hydrophobic surface: 508.42  Hydrophilic surface: 88.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.