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PUBCHEM-ZINC06582307

 MMsINC code: MMs03808147
Type: Neutral
Formula: C16H13NO3S
SMILES:   S1(=O)(=O)CCN2C1(c1c(cccc1)C2=O)c1ccccc1
InChI:   InChI=1/C16H13NO3S/c18-15-13-8-4-5-9-14(13)16(12-6-2-1-3-7-12)17(15)10-11-21(16,19)20/h1-9H,10-11H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -3.63129  SlogP: 2.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375371  Sterimol/B1: 2.13933  Sterimol/B2: 3.60772  Sterimol/B3: 5.04508
  Sterimol/B4: 7.38279  Sterimol/L: 11.8753 
 
 Surface and Volume Properties
  Accessible surface: 469.875  Positive charged surface: 241.778  Negative charged surface: 228.097  Volume: 263.375
  Hydrophobic surface: 377.329  Hydrophilic surface: 92.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.