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IFLAB-ZINC05241243

 MMsINC code: MMs02081113
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C17H19NO3S2/c1-5-22-13-8-6-7-12(9-13)15(19)18-16-14(17(20)21-4)10(2)11(3)23-16/h6-9H,5H2,1-4H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=82.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.52408  SlogP: 4.51584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130566  Sterimol/B1: 2.83919  Sterimol/B2: 3.31514  Sterimol/B3: 4.57521
  Sterimol/B4: 6.65955  Sterimol/L: 18.4212 
 
 Surface and Volume Properties
  Accessible surface: 610.98  Positive charged surface: 353.871  Negative charged surface: 257.109  Volume: 322.75
  Hydrophobic surface: 490.071  Hydrophilic surface: 120.909
 
 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.