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IBS-ZINC05034409

 MMsINC code: MMs01916829
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1C1=NN(C(=O)CCCC(O)=O)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C19H20N2O3S/c1-13-7-9-14(10-8-13)16-12-15(17-4-3-11-25-17)20-21(16)18(22)5-2-6-19(23)24/h3-4,7-11,16H,2,5-6,12H2,1H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.00376  SlogP: 4.08462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124695  Sterimol/B1: 2.1037  Sterimol/B2: 2.5391  Sterimol/B3: 5.29424
  Sterimol/B4: 12.8204  Sterimol/L: 15.5415 
 
 Surface and Volume Properties
  Accessible surface: 640.671  Positive charged surface: 367.745  Negative charged surface: 272.926  Volume: 336.625
  Hydrophobic surface: 507.372  Hydrophilic surface: 133.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01916830
IBS-ZINC05034409