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ASINEX-ZINC00261748

 MMsINC code: MMs00101983
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c(NC(=O)CSc2ccccc2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C17H19NO3S2/c1-3-12-10-14(17(20)21-4-2)16(23-12)18-15(19)11-22-13-8-6-5-7-9-13/h5-10H,3-4,11H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=65.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.59182  SlogP: 4.21797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148662  Sterimol/B1: 2.05888  Sterimol/B2: 2.29685  Sterimol/B3: 3.4524
  Sterimol/B4: 10.3518  Sterimol/L: 17.2956 
 
 Surface and Volume Properties
  Accessible surface: 627.993  Positive charged surface: 383.035  Negative charged surface: 244.958  Volume: 324.375
  Hydrophobic surface: 482.187  Hydrophilic surface: 145.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.