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CHEMDIV-ZINC00470851

 MMsINC code: MMs00853820
Type: Neutral
Formula: C17H21NO2S2
SMILES:   S(C)c1cc(NS(=O)(=O)c2ccc(cc2)CC(C)C)ccc1
InChI:   InChI=1/C17H21NO2S2/c1-13(2)11-14-7-9-17(10-8-14)22(19,20)18-15-5-4-6-16(12-15)21-3/h4-10,12-13,18H,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=49.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -6.0877  SlogP: 4.40777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114022  Sterimol/B1: 2.72829  Sterimol/B2: 4.9423  Sterimol/B3: 5.40417
  Sterimol/B4: 6.61865  Sterimol/L: 15.7676 
 
 Surface and Volume Properties
  Accessible surface: 577.982  Positive charged surface: 318.95  Negative charged surface: 259.032  Volume: 319.625
  Hydrophobic surface: 414.577  Hydrophilic surface: 163.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.