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PUBCHEM-ZINC06475581

 MMsINC code: MMs03755468
Type: Neutral
Formula: C12H13NO3S
SMILES:   S(CC(=O)Nc1ccccc1)C1CCOC1=O
InChI:   InChI=1/C12H13NO3S/c14-11(13-9-4-2-1-3-5-9)8-17-10-6-7-16-12(10)15/h1-5,10H,6-8H2,(H,13,14)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -3.33763  SlogP: 1.6738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337753  Sterimol/B1: 3.25801  Sterimol/B2: 3.34683  Sterimol/B3: 3.67039
  Sterimol/B4: 4.43404  Sterimol/L: 15.9172 
 
 Surface and Volume Properties
  Accessible surface: 468.754  Positive charged surface: 285.432  Negative charged surface: 183.322  Volume: 230.375
  Hydrophobic surface: 337.171  Hydrophilic surface: 131.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.