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IBS-ZINC02397856

 MMsINC code: MMs01850823
Type: Neutral
Formula: C19H18N2O2S2
SMILES:   s1c2cc(NC(=O)CCc3ccccc3)ccc2nc1SCC(=O)C
InChI:   InChI=1/C19H18N2O2S2/c1-13(22)12-24-19-21-16-9-8-15(11-17(16)25-19)20-18(23)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=64.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -5.94522  SlogP: 4.54867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0207751  Sterimol/B1: 3.17014  Sterimol/B2: 3.38626  Sterimol/B3: 3.91206
  Sterimol/B4: 4.77171  Sterimol/L: 23.0909 
 
 Surface and Volume Properties
  Accessible surface: 654.88  Positive charged surface: 361.421  Negative charged surface: 293.459  Volume: 343.875
  Hydrophobic surface: 517.219  Hydrophilic surface: 137.661
 
 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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Ions/Tautomers related molecules: no related molecules available.