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ASINEX-ZINC00241736

 MMsINC code: MMs00097406
Type: Neutral
Formula: C12H13NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C12H13NO2S2/c1-9-6-10(2)8-11(7-9)13-17(14,15)12-4-3-5-16-12/h3-8,13H,1-2H3

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Potential Energy
Epot(MMFF94)=41.1229 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: 0.329631  Sterimol/B1: 2.16381  Sterimol/B2: 3.62044  Sterimol/B3: 5.46553
  Sterimol/B4: 7.11617  Sterimol/L: 11.2947 
 
 Surface and Volume Properties
  Accessible surface: 460.462  Positive charged surface: 226.126  Negative charged surface: 234.336  Volume: 237.5
  Hydrophobic surface: 376.434  Hydrophilic surface: 84.028
 
 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.