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NANOSIN-ZINC04422506

 MMsINC code: MMs02206750
Type: Neutral
Formula: C14H16O2S
SMILES:   S(=O)(=O)(\C=C\C#CC(C)(C)C)c1ccccc1
InChI:   InChI=1/C14H16O2S/c1-14(2,3)11-7-8-12-17(15,16)13-9-5-4-6-10-13/h4-6,8-10,12H,1-3H3/b12-8+

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Potential Energy
Epot(MMFF94)=36.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -4.59285  SlogP: 3.02351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980383  Sterimol/B1: 2.39439  Sterimol/B2: 3.74234  Sterimol/B3: 4.59567
  Sterimol/B4: 4.80389  Sterimol/L: 14.7211 
 
 Surface and Volume Properties
  Accessible surface: 512.884  Positive charged surface: 272.849  Negative charged surface: 240.035  Volume: 249.25
  Hydrophobic surface: 396.257  Hydrophilic surface: 116.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.