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ASINEX-ZINC00227476

 MMsINC code: MMs00094606
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1c(NC(=O)c2ccccc2)c(cc1C)C(O)=O
InChI:   InChI=1/C13H11NO3S/c1-8-7-10(13(16)17)12(18-8)14-11(15)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=49.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.60267  SlogP: 3.00702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00420956  Sterimol/B1: 2.19378  Sterimol/B2: 2.42396  Sterimol/B3: 2.51222
  Sterimol/B4: 7.3145  Sterimol/L: 14.801 
 
 Surface and Volume Properties
  Accessible surface: 465.879  Positive charged surface: 240.961  Negative charged surface: 224.919  Volume: 232.375
  Hydrophobic surface: 345.592  Hydrophilic surface: 120.287
 
 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


MMs00094607
ASINEX-ZINC00227476