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MAYBRIDGE-ZINC03983575

 MMsINC code: MMs02162428
Type: Ionized
Formula: C16H14NO3S-
SMILES:   S(c1ccccc1C(=O)NC)c1ccc(cc1C(=O)[O-])C
InChI:   InChI=1/C16H15NO3S/c1-10-7-8-14(12(9-10)16(19)20)21-13-6-4-3-5-11(13)15(18)17-2/h3-9H,1-2H3,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=52.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -5.08004  SlogP: 1.86932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200884  Sterimol/B1: 2.76305  Sterimol/B2: 2.86366  Sterimol/B3: 5.4578
  Sterimol/B4: 7.22161  Sterimol/L: 13.3718 
 
 Surface and Volume Properties
  Accessible surface: 497.822  Positive charged surface: 275.713  Negative charged surface: 222.109  Volume: 279.25
  Hydrophobic surface: 376.814  Hydrophilic surface: 121.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02162427
MAYBRIDGE-ZINC03983575