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NCID-ZINC01654691

 MMsINC code: MMs02293379
Type: Tautomer
Formula: C12H13NO2S2
SMILES:   s1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1N
InChI:   InChI=1/C12H13NO2S2/c1-8-9(2)16-12(13)11(8)17(14,15)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=63.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -3.50918  SlogP: 2.77994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151017  Sterimol/B1: 2.93495  Sterimol/B2: 3.31738  Sterimol/B3: 4.30151
  Sterimol/B4: 6.64639  Sterimol/L: 12.5659 
 
 Surface and Volume Properties
  Accessible surface: 439.81  Positive charged surface: 213.759  Negative charged surface: 226.051  Volume: 234.5
  Hydrophobic surface: 350.318  Hydrophilic surface: 89.492
 
 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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Parent related molecule:


MMs02293377
NCID-ZINC01654691