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ENAMINE-ZINC04200337

 MMsINC code: MMs01533076
Type: Neutral
Formula: C16H15NO3S2
SMILES:   s1c2c(nc1C(OS(=O)(=O)c1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C16H15NO3S2/c1-11-7-9-13(10-8-11)22(18,19)20-12(2)16-17-14-5-3-4-6-15(14)21-16/h3-10,12H,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -4.86609  SlogP: 4.16672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611146  Sterimol/B1: 2.32505  Sterimol/B2: 2.89143  Sterimol/B3: 5.2786
  Sterimol/B4: 5.46373  Sterimol/L: 17.5389 
 
 Surface and Volume Properties
  Accessible surface: 547.257  Positive charged surface: 266.344  Negative charged surface: 280.913  Volume: 290.625
  Hydrophobic surface: 443.642  Hydrophilic surface: 103.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.