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IFLAB-ZINC04586345

 MMsINC code: MMs02064285
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   s1cccc1C(=O)N1CCC2(OCCN2S(=O)(=O)c2ccccc2)CC1
InChI:   InChI=1/C18H20N2O4S2/c21-17(16-7-4-14-25-16)19-10-8-18(9-11-19)20(12-13-24-18)26(22,23)15-5-2-1-3-6-15/h1-7,14H,8-13H2

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Potential Energy
Epot(MMFF94)=276.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -3.83941  SlogP: 2.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156175  Sterimol/B1: 2.243  Sterimol/B2: 3.92431  Sterimol/B3: 4.48423
  Sterimol/B4: 8.32139  Sterimol/L: 15.7494 
 
 Surface and Volume Properties
  Accessible surface: 563.09  Positive charged surface: 312.174  Negative charged surface: 250.916  Volume: 333.625
  Hydrophobic surface: 485.268  Hydrophilic surface: 77.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.