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IFLAB-ZINC01932248

 MMsINC code: MMs01988234
Type: Neutral
Formula: C19H22N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CSc1ccc(cc1)C)C
InChI:   InChI=1/C19H22N2O2S2/c1-11-3-6-13(7-4-11)24-10-16(22)21-19-17(18(20)23)14-8-5-12(2)9-15(14)25-19/h3-4,6-7,12H,5,8-10H2,1-2H3,(H2,20,23)(H,21,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -6.69779  SlogP: 4.01096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131125  Sterimol/B1: 2.99786  Sterimol/B2: 3.14266  Sterimol/B3: 4.86092
  Sterimol/B4: 5.22767  Sterimol/L: 20.8795 
 
 Surface and Volume Properties
  Accessible surface: 649.362  Positive charged surface: 398.679  Negative charged surface: 250.684  Volume: 351.125
  Hydrophobic surface: 461.944  Hydrophilic surface: 187.418
 
 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.