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PUBCHEM-ZINC06047023

 MMsINC code: MMs03513101
Type: Neutral
Formula: C16H16N2O4S2
SMILES:   s1c(C(=O)N)c(C)c(C(OCC)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C16H16N2O4S2/c1-3-22-16(21)12-9(2)13(14(17)20)24-15(12)18-11(19)7-6-10-5-4-8-23-10/h4-8H,3H2,1-2H3,(H2,17,20)(H,18,19)/b7-6+

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Potential Energy
Epot(MMFF94)=62.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -4.90682  SlogP: 3.04552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266565  Sterimol/B1: 2.10415  Sterimol/B2: 2.53068  Sterimol/B3: 4.73805
  Sterimol/B4: 11.0447  Sterimol/L: 16.7314 
 
 Surface and Volume Properties
  Accessible surface: 619.754  Positive charged surface: 321.104  Negative charged surface: 298.65  Volume: 317.5
  Hydrophobic surface: 431.47  Hydrophilic surface: 188.284
 
 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.