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IFLAB-ZINC00946266

 MMsINC code: MMs01981456
Type: Tautomer
Formula: C20H18N2O2S
SMILES:   s1cccc1CC(=O)N\N=C/c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C20H18N2O2S/c23-20(13-19-10-5-11-25-19)22-21-14-17-8-4-9-18(12-17)24-15-16-6-2-1-3-7-16/h1-12,14H,13,15H2,(H,22,23)/b21-14-

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Potential Energy
Epot(MMFF94)=127.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -5.22457  SlogP: 4.28627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034465  Sterimol/B1: 3.5531  Sterimol/B2: 3.7682  Sterimol/B3: 4.01403
  Sterimol/B4: 4.72463  Sterimol/L: 22.0558 
 
 Surface and Volume Properties
  Accessible surface: 647.252  Positive charged surface: 349.291  Negative charged surface: 297.961  Volume: 335.375
  Hydrophobic surface: 557.664  Hydrophilic surface: 89.588
 
 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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Parent related molecule:


MMs01981455
IFLAB-ZINC00946266