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IFLAB-ZINC04275722

 MMsINC code: MMs02034392
Type: Neutral
Formula: C16H19N3O4S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C16H19N3O4S2/c1-3-19(4-2)25(22,23)12-7-5-11(6-8-12)15(21)18-16-13(14(17)20)9-10-24-16/h5-10H,3-4H2,1-2H3,(H2,17,20)(H,18,21)

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Potential Energy
Epot(MMFF94)=49.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.477 g/mol  logS: -4.13998  SlogP: 2.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428501  Sterimol/B1: 2.38122  Sterimol/B2: 2.56123  Sterimol/B3: 5.38618
  Sterimol/B4: 6.62999  Sterimol/L: 17.5465 
 
 Surface and Volume Properties
  Accessible surface: 592.66  Positive charged surface: 318.918  Negative charged surface: 273.742  Volume: 333.5
  Hydrophobic surface: 373.326  Hydrophilic surface: 219.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.