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PUBCHEM-ZINC06426937

 MMsINC code: MMs03726412
Type: Neutral
Formula: C15H19NO3S
SMILES:   S(=O)(=O)(C/1CCC=CCC\C\1=N\O)c1ccc(cc1)C
InChI:   InChI=1/C15H19NO3S/c1-12-8-10-13(11-9-12)20(18,19)15-7-5-3-2-4-6-14(15)16-17/h2-3,8-11,15,17H,4-7H2,1H3/b3-2+,16-14-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=104.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.387 g/mol  logS: -2.64825  SlogP: 3.09772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188373  Sterimol/B1: 3.46816  Sterimol/B2: 4.30375  Sterimol/B3: 4.72784
  Sterimol/B4: 5.59994  Sterimol/L: 13.7343 
 
 Surface and Volume Properties
  Accessible surface: 485.09  Positive charged surface: 300.518  Negative charged surface: 184.572  Volume: 272.75
  Hydrophobic surface: 373.914  Hydrophilic surface: 111.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.