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IFLAB-ZINC05240748

 MMsINC code: MMs02080829
Type: Neutral
Formula: C19H17NO3S2
SMILES:   s1c2c(cccc2)c(NC(=O)c2ccccc2SCC)c1C(OC)=O
InChI:   InChI=1/C19H17NO3S2/c1-3-24-14-10-6-5-9-13(14)18(21)20-16-12-8-4-7-11-15(12)25-17(16)19(22)23-2/h4-11H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=106.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -6.73856  SlogP: 5.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12556  Sterimol/B1: 2.45722  Sterimol/B2: 5.32083  Sterimol/B3: 5.76784
  Sterimol/B4: 7.12817  Sterimol/L: 15.2231 
 
 Surface and Volume Properties
  Accessible surface: 610.219  Positive charged surface: 362.246  Negative charged surface: 243.598  Volume: 337.375
  Hydrophobic surface: 518.822  Hydrophilic surface: 91.397
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.