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IFLAB-ZINC05145523

 MMsINC code: MMs02071673
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CCSc1ccccc1
InChI:   InChI=1/C17H19NO3S2/c1-11-12(2)23-16(15(11)17(20)21-3)18-14(19)9-10-22-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=72.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.10523  SlogP: 4.27244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126683  Sterimol/B1: 3.04661  Sterimol/B2: 3.13242  Sterimol/B3: 4.84013
  Sterimol/B4: 6.56928  Sterimol/L: 18.117 
 
 Surface and Volume Properties
  Accessible surface: 625.652  Positive charged surface: 363.402  Negative charged surface: 262.25  Volume: 324.875
  Hydrophobic surface: 522.264  Hydrophilic surface: 103.388
 
 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.