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ASINEX-ZINC00170197

 MMsINC code: MMs00083764
Type: Neutral
Formula: C13H15NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C13H15NO2S2/c1-10(2)11-5-7-12(8-6-11)14-18(15,16)13-4-3-9-17-13/h3-10,14H,1-2H3

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Potential Energy
Epot(MMFF94)=45.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.4 g/mol  logS: -4.51609  SlogP: 3.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146529  Sterimol/B1: 3.62055  Sterimol/B2: 3.91105  Sterimol/B3: 4.26874
  Sterimol/B4: 5.12994  Sterimol/L: 13.4302 
 
 Surface and Volume Properties
  Accessible surface: 485.569  Positive charged surface: 250.608  Negative charged surface: 234.961  Volume: 254.875
  Hydrophobic surface: 362.245  Hydrophilic surface: 123.324
 
 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.