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IFLAB-ZINC04392404

 MMsINC code: MMs02051363
Type: Neutral
Formula: C19H19ClN2O2S2
SMILES:   Clc1ccc(S(=O)(=O)NCCc2sc(nc2C)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C19H19ClN2O2S2/c1-13-3-5-15(6-4-13)19-22-14(2)18(25-19)11-12-21-26(23,24)17-9-7-16(20)8-10-17/h3-10,21H,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=49.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.958 g/mol  logS: -6.28204  SlogP: 4.60131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575056  Sterimol/B1: 3.61134  Sterimol/B2: 3.85092  Sterimol/B3: 5.28062
  Sterimol/B4: 7.46945  Sterimol/L: 17.6273 
 
 Surface and Volume Properties
  Accessible surface: 669.011  Positive charged surface: 320.537  Negative charged surface: 348.475  Volume: 359.75
  Hydrophobic surface: 571.35  Hydrophilic surface: 97.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.