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MDPI-ZINC00061342

 MMsINC code: MMs02175523
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(\N=C\c2ccc(cc2)C)cc1
InChI:   InChI=1/C14H14N2O2S/c1-11-2-4-12(5-3-11)10-16-13-6-8-14(9-7-13)19(15,17)18/h2-10H,1H3,(H2,15,17,18)/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.01015  SlogP: 2.39302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259687  Sterimol/B1: 2.75007  Sterimol/B2: 3.35222  Sterimol/B3: 3.49503
  Sterimol/B4: 4.07158  Sterimol/L: 17.2773 
 
 Surface and Volume Properties
  Accessible surface: 517.283  Positive charged surface: 279.606  Negative charged surface: 237.677  Volume: 251.125
  Hydrophobic surface: 368.513  Hydrophilic surface: 148.77
 
 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


MMs02175524
MDPI-ZINC00061342