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PUBCHEM-ZINC06519803

 MMsINC code: MMs03778439
Type: Neutral
Formula: C17H17NO2S
SMILES:   s1cc(cc1)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C17H17NO2S/c1-2-11-4-3-5-13-15(9-18-17(11)13)14(8-16(19)20)12-6-7-21-10-12/h3-7,9-10,14,18H,2,8H2,1H3,(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -3.55947  SlogP: 4.39837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177505  Sterimol/B1: 2.54686  Sterimol/B2: 4.15043  Sterimol/B3: 5.54115
  Sterimol/B4: 6.2101  Sterimol/L: 13.7744 
 
 Surface and Volume Properties
  Accessible surface: 526.621  Positive charged surface: 280.237  Negative charged surface: 241.724  Volume: 285.25
  Hydrophobic surface: 388.848  Hydrophilic surface: 137.773
 
 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


MMs03778440
PUBCHEM-ZINC06519803