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ASINEX-ZINC00447380

 MMsINC code: MMs00135167
Type: Neutral
Formula: C12H13NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C12H13NO2S2/c1-9-5-6-11(8-10(9)2)13-17(14,15)12-4-3-7-16-12/h3-8,13H,1-2H3

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Potential Energy
Epot(MMFF94)=49.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -3.95957  SlogP: 3.16574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210738  Sterimol/B1: 2.88096  Sterimol/B2: 4.01549  Sterimol/B3: 4.67548
  Sterimol/B4: 4.79737  Sterimol/L: 12.2106 
 
 Surface and Volume Properties
  Accessible surface: 460.908  Positive charged surface: 228.105  Negative charged surface: 232.803  Volume: 236.75
  Hydrophobic surface: 377.98  Hydrophilic surface: 82.928
 
 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.