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PUBCHEM-ZINC00407949

 MMsINC code: MMs02677662
Type: Neutral
Formula: C14H17NO3S
SMILES:   S(=O)(=O)(NC(CC)CO)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H17NO3S/c1-2-13(10-16)15-19(17,18)14-8-7-11-5-3-4-6-12(11)9-14/h3-9,13,15-16H,2,10H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=28.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -3.42718  SlogP: 1.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182429  Sterimol/B1: 2.56392  Sterimol/B2: 4.33976  Sterimol/B3: 4.5525
  Sterimol/B4: 6.75406  Sterimol/L: 14.1653 
 
 Surface and Volume Properties
  Accessible surface: 481.697  Positive charged surface: 278.792  Negative charged surface: 196.284  Volume: 262.25
  Hydrophobic surface: 345.564  Hydrophilic surface: 136.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.