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PUBCHEM-ZINC00383285

 MMsINC code: MMs02668255
Type: Neutral
Formula: C12H13NO2S
SMILES:   S(N1C(=O)c2c(cccc2)C1=O)C(C)(C)C
InChI:   InChI=1/C12H13NO2S/c1-12(2,3)16-13-10(14)8-6-4-5-7-9(8)11(13)15/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=56.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -4.02016  SlogP: 2.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740048  Sterimol/B1: 2.41653  Sterimol/B2: 2.74916  Sterimol/B3: 4.54642
  Sterimol/B4: 5.2458  Sterimol/L: 12.7885 
 
 Surface and Volume Properties
  Accessible surface: 422.796  Positive charged surface: 221.952  Negative charged surface: 200.844  Volume: 222.125
  Hydrophobic surface: 280.637  Hydrophilic surface: 142.159
 
 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.