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ASINEX-ZINC00643900

 MMsINC code: MMs00144782
Type: Neutral
Formula: C19H24N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)NC)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C19H24N2O2S2/c1-19(2,3)11-7-8-12-14(10-11)25-18(15(12)17(23)20-4)21-16(22)13-6-5-9-24-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,23)(H,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=81.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -6.42237  SlogP: 4.57244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039317  Sterimol/B1: 1.969  Sterimol/B2: 4.1752  Sterimol/B3: 4.87484
  Sterimol/B4: 7.23014  Sterimol/L: 18.2311 
 
 Surface and Volume Properties
  Accessible surface: 626.621  Positive charged surface: 376.818  Negative charged surface: 249.803  Volume: 353.875
  Hydrophobic surface: 496.375  Hydrophilic surface: 130.246
 
 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.