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OTAVA-ZINC05372523

 MMsINC code: MMs02593374
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1Nc1ccccc1CC
InChI:   InChI=1/C18H16N2O2S/c1-2-13-5-3-4-6-15(13)19-18-20-17(22)16(23-18)11-12-7-9-14(21)10-8-12/h3-11,21H,2H2,1H3,(H,19,20,22)/b16-11-

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Potential Energy
Epot(MMFF94)=104.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.32303  SlogP: 4.03697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187232  Sterimol/B1: 2.33374  Sterimol/B2: 2.51103  Sterimol/B3: 3.33961
  Sterimol/B4: 8.09423  Sterimol/L: 16.7989 
 
 Surface and Volume Properties
  Accessible surface: 570.068  Positive charged surface: 310.379  Negative charged surface: 259.688  Volume: 302.75
  Hydrophobic surface: 400.724  Hydrophilic surface: 169.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.