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PUBCHEM-ZINC04753787

 MMsINC code: MMs03166383
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S(=O)(=O)(N1CC2=C(N=C(NC2=O)c2cc(OC)ccc2)CC1)c1ccccc1
InChI:   InChI=1/C20H19N3O4S/c1-27-15-7-5-6-14(12-15)19-21-18-10-11-23(13-17(18)20(24)22-19)28(25,26)16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=47.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.53193  SlogP: 1.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209097  Sterimol/B1: 2.51479  Sterimol/B2: 2.91795  Sterimol/B3: 4.21131
  Sterimol/B4: 6.81656  Sterimol/L: 19.7597 
 
 Surface and Volume Properties
  Accessible surface: 632.552  Positive charged surface: 378.538  Negative charged surface: 254.013  Volume: 350.75
  Hydrophobic surface: 496.889  Hydrophilic surface: 135.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.