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IFLAB-ZINC05241550

 MMsINC code: MMs02081272
Type: Neutral
Formula: C19H22N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1ccc(SCC)cc1)C
InChI:   InChI=1/C19H22N2O2S2/c1-3-24-13-7-5-12(6-8-13)18(23)21-19-16(17(20)22)14-9-4-11(2)10-15(14)25-19/h5-8,11H,3-4,9-10H2,1-2H3,(H2,20,22)(H,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -6.52464  SlogP: 4.33604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149172  Sterimol/B1: 2.99515  Sterimol/B2: 3.14295  Sterimol/B3: 4.3106
  Sterimol/B4: 5.76431  Sterimol/L: 20.4049 
 
 Surface and Volume Properties
  Accessible surface: 639.497  Positive charged surface: 395.264  Negative charged surface: 244.233  Volume: 351
  Hydrophobic surface: 438.237  Hydrophilic surface: 201.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.