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IFLAB-ZINC04496448

 MMsINC code: MMs02054433
Type: Neutral
Formula: C22H18N2O2S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CSc3ccc(cc3)C)cc1O)cccc2
InChI:   InChI=1/C22H18N2O2S2/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-17(19(25)12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=111.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -7.88545  SlogP: 5.70812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740445  Sterimol/B1: 2.62654  Sterimol/B2: 3.09822  Sterimol/B3: 3.89705
  Sterimol/B4: 4.38259  Sterimol/L: 23.8804 
 
 Surface and Volume Properties
  Accessible surface: 684.102  Positive charged surface: 377.457  Negative charged surface: 306.644  Volume: 374.5
  Hydrophobic surface: 545.91  Hydrophilic surface: 138.192
 
 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.