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ENAMINE-ZINC03320310

 MMsINC code: MMs01369852
Type: Neutral
Formula: C22H17N3O5S
SMILES:   S(=O)(=O)(\N=C\1/C=C(C)C(=O)C(O\N=C\2/c3c(NC/2=O)cccc3)=C/1)
c1ccc(cc1)C
InChI:   InChI=1/C22H17N3O5S/c1-13-7-9-16(10-8-13)31(28,29)25-15-11-14(2)21(26)19(12-15)30-24-20-17-5-3-4-6-18(17)23-22(20)27/h3-12H,1-2H3,(H,23,24,27)/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.46 g/mol  logS: -6.69806  SlogP: 2.91062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243842  Sterimol/B1: 2.97155  Sterimol/B2: 3.61668  Sterimol/B3: 3.61889
  Sterimol/B4: 9.60261  Sterimol/L: 20.71 
 
 Surface and Volume Properties
  Accessible surface: 702.786  Positive charged surface: 360.103  Negative charged surface: 342.682  Volume: 380
  Hydrophobic surface: 503.043  Hydrophilic surface: 199.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.