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IFLAB-ZINC04553821

 MMsINC code: MMs02058898
Type: Neutral
Formula: C18H17NO3S3
SMILES:   s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H17NO3S3/c1-13-6-8-14(9-7-13)18(20)19-12-16(15-4-2-10-23-15)25(21,22)17-5-3-11-24-17/h2-11,16H,12H2,1H3,(H,19,20)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -5.47954  SlogP: 4.15852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401701  Sterimol/B1: 3.56888  Sterimol/B2: 4.13872  Sterimol/B3: 4.43658
  Sterimol/B4: 5.79668  Sterimol/L: 16.8895 
 
 Surface and Volume Properties
  Accessible surface: 606.843  Positive charged surface: 285.827  Negative charged surface: 321.017  Volume: 342.125
  Hydrophobic surface: 526.646  Hydrophilic surface: 80.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.