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ASINEX-ZINC00790781

 MMsINC code: MMs00164819
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1cccc1C(OCC(=O)Nc1ccccc1)=O
InChI:   InChI=1/C13H11NO3S/c15-12(14-10-5-2-1-3-6-10)9-17-13(16)11-7-4-8-18-11/h1-8H,9H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=59.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.56971  SlogP: 2.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139168  Sterimol/B1: 2.55411  Sterimol/B2: 2.80113  Sterimol/B3: 3.08778
  Sterimol/B4: 4.87465  Sterimol/L: 16.7274 
 
 Surface and Volume Properties
  Accessible surface: 487.341  Positive charged surface: 247.026  Negative charged surface: 240.314  Volume: 236.875
  Hydrophobic surface: 398.803  Hydrophilic surface: 88.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.