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ENAMINE-ZINC03601980

MMsINC code: MMs01521429

Type: Neutral
Formula: C19H24N2O3S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CSCc2ccccc2)cc1
InChI:   InChI=1/C19H24N2O3S2/c1-3-21(4-2)26(23,24)18-12-10-17(11-13-18)20-19(22)15-25-14-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -4.91473  SlogP: 3.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350083  Sterimol/B1: 2.3431  Sterimol/B2: 3.13102  Sterimol/B3: 5.44587
  Sterimol/B4: 6.45843  Sterimol/L: 20.7913 
 
 Surface and Volume Properties
  Accessible surface: 670.682  Positive charged surface: 403.989  Negative charged surface: 266.693  Volume: 370.375
  Hydrophobic surface: 499.541  Hydrophilic surface: 171.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.