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IFLAB-ZINC05241147

 MMsINC code: MMs02081056
Type: Neutral
Formula: C19H17NO3S2
SMILES:   s1c2c(cccc2)c(NC(=O)c2cc(SCC)ccc2)c1C(OC)=O
InChI:   InChI=1/C19H17NO3S2/c1-3-24-13-8-6-7-12(11-13)18(21)20-16-14-9-4-5-10-15(14)25-17(16)19(22)23-2/h4-11H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=88.8073 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: 0.0369582  Sterimol/B1: 2.5585  Sterimol/B2: 4.474  Sterimol/B3: 5.88876
  Sterimol/B4: 6.98329  Sterimol/L: 17.3707 
 
 Surface and Volume Properties
  Accessible surface: 623.734  Positive charged surface: 353.278  Negative charged surface: 266.433  Volume: 339.5
  Hydrophobic surface: 508.483  Hydrophilic surface: 115.251
 
 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.