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ASINEX-ZINC00317051

 MMsINC code: MMs00117348
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1cccc1C(NC(=O)c1ccccc1C(O)=O)C
InChI:   InChI=1/C14H13NO3S/c1-9(12-7-4-8-19-12)15-13(16)10-5-2-3-6-11(10)14(17)18/h2-9H,1H3,(H,15,16)(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -3.40219  SlogP: 3.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152253  Sterimol/B1: 2.24369  Sterimol/B2: 3.76942  Sterimol/B3: 6.06744
  Sterimol/B4: 6.40779  Sterimol/L: 13.84 
 
 Surface and Volume Properties
  Accessible surface: 491.594  Positive charged surface: 256.337  Negative charged surface: 235.257  Volume: 251.75
  Hydrophobic surface: 366.326  Hydrophilic surface: 125.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00117349
ASINEX-ZINC00317051