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CHEMBRIDGE-ZINC00266463

 MMsINC code: MMs00598947
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1c(NC(=O)c2cc(ccc2)C)c(cc1CC)C(O)=O
InChI:   InChI=1/C15H15NO3S/c1-3-11-8-12(15(18)19)14(20-11)16-13(17)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=50.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.27836  SlogP: 3.56939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178521  Sterimol/B1: 2.06997  Sterimol/B2: 2.29163  Sterimol/B3: 3.45467
  Sterimol/B4: 7.76036  Sterimol/L: 15.731 
 
 Surface and Volume Properties
  Accessible surface: 518.951  Positive charged surface: 303.899  Negative charged surface: 215.051  Volume: 266.875
  Hydrophobic surface: 376.299  Hydrophilic surface: 142.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00598948
CHEMBRIDGE-ZINC00266463