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PUBCHEM-ZINC06557798

 MMsINC code: MMs03795659
Type: Neutral
Formula: C15H13NO2S
SMILES:   s1cc(cc1)C(CC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H13NO2S/c17-15(18)7-12(10-5-6-19-9-10)13-8-16-14-4-2-1-3-11(13)14/h1-6,8-9,12,16H,7H2,(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=43.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.34 g/mol  logS: -2.88378  SlogP: 3.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299392  Sterimol/B1: 2.47734  Sterimol/B2: 3.87455  Sterimol/B3: 5.90193
  Sterimol/B4: 6.67394  Sterimol/L: 12.738 
 
 Surface and Volume Properties
  Accessible surface: 476.634  Positive charged surface: 236.943  Negative charged surface: 236.673  Volume: 250.125
  Hydrophobic surface: 355.809  Hydrophilic surface: 120.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03795660
PUBCHEM-ZINC06557798