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IFLAB-ZINC05241211

 MMsINC code: MMs02081098
Type: Neutral
Formula: C15H15NO3S2
SMILES:   s1ccc(C(OC)=O)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C15H15NO3S2/c1-3-20-11-6-4-5-10(9-11)13(17)16-14-12(7-8-21-14)15(18)19-2/h4-9H,3H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=62.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -5.05022  SlogP: 3.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00622309  Sterimol/B1: 2.37526  Sterimol/B2: 2.37656  Sterimol/B3: 4.74491
  Sterimol/B4: 5.17015  Sterimol/L: 17.9336 
 
 Surface and Volume Properties
  Accessible surface: 557.244  Positive charged surface: 320.775  Negative charged surface: 236.469  Volume: 292.75
  Hydrophobic surface: 440.38  Hydrophilic surface: 116.864
 
 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.