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IFLAB-ZINC05145733

 MMsINC code: MMs02071833
Type: Neutral
Formula: C16H16N2O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)NC(OC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C16H16N2O4S2/c1-22-16(21)18-14(20)12-9-5-2-3-6-10(9)24-15(12)17-13(19)11-7-4-8-23-11/h4,7-8H,2-3,5-6H2,1H3,(H,17,19)(H,18,20,21)

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Potential Energy
Epot(MMFF94)=45.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -4.82562  SlogP: 3.43684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389226  Sterimol/B1: 2.13244  Sterimol/B2: 2.46446  Sterimol/B3: 4.07958
  Sterimol/B4: 11.0264  Sterimol/L: 15.5564 
 
 Surface and Volume Properties
  Accessible surface: 596.517  Positive charged surface: 354.999  Negative charged surface: 241.518  Volume: 313
  Hydrophobic surface: 477.698  Hydrophilic surface: 118.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.