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IFLAB-ZINC04176525

 MMsINC code: MMs02026274
Type: Neutral
Formula: C22H18N2O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc(cc(c3)C)C)ccc1O)cccc2
InChI:   InChI=1/C22H18N2O2S/c1-13-9-14(2)11-15(10-13)21(26)23-16-7-8-19(25)17(12-16)22-24-18-5-3-4-6-20(18)27-22/h3-12,25H,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=101.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -7.31153  SlogP: 5.53804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219756  Sterimol/B1: 2.56469  Sterimol/B2: 4.58632  Sterimol/B3: 4.98651
  Sterimol/B4: 6.57657  Sterimol/L: 19.0554 
 
 Surface and Volume Properties
  Accessible surface: 646.965  Positive charged surface: 361.336  Negative charged surface: 285.63  Volume: 353.875
  Hydrophobic surface: 551.968  Hydrophilic surface: 94.997
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.