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ASINEX-ZINC00172994

 MMsINC code: MMs00084192
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1c2c(CCC2)c(C(O)=O)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C16H15NO3S/c1-9-5-2-3-6-10(9)14(18)17-15-13(16(19)20)11-7-4-8-12(11)21-15/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=100.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.33679  SlogP: 3.49566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188912  Sterimol/B1: 2.04467  Sterimol/B2: 2.73477  Sterimol/B3: 3.05292
  Sterimol/B4: 7.8161  Sterimol/L: 15.891 
 
 Surface and Volume Properties
  Accessible surface: 523.86  Positive charged surface: 311.733  Negative charged surface: 212.127  Volume: 273.375
  Hydrophobic surface: 416.318  Hydrophilic surface: 107.542
 
 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


MMs00084193
ASINEX-ZINC00172994