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OTAVA-ZINC04746858

 MMsINC code: MMs02585674
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(=O)(=O)(\N=C(/Nc1cc(C)c(O)cc1C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H22N2O3S/c1-15-9-11-19(12-10-15)28(26,27)24-22(18-7-5-4-6-8-18)23-20-13-17(3)21(25)14-16(20)2/h4-14,25H,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=119.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.9295  SlogP: 4.56506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968653  Sterimol/B1: 3.56459  Sterimol/B2: 4.4076  Sterimol/B3: 5.87963
  Sterimol/B4: 5.95558  Sterimol/L: 17.6844 
 
 Surface and Volume Properties
  Accessible surface: 650.888  Positive charged surface: 363.256  Negative charged surface: 287.632  Volume: 371.625
  Hydrophobic surface: 553.306  Hydrophilic surface: 97.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.