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MAYBRIDGE-ZINC00171296

 MMsINC code: MMs02146247
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1ccc(NC(=O)c2ccccc2)c1C(OC)=O
InChI:   InChI=1/C13H11NO3S/c1-17-13(16)11-10(7-8-18-11)14-12(15)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=61.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.54327  SlogP: 2.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00564059  Sterimol/B1: 2.13591  Sterimol/B2: 2.34202  Sterimol/B3: 2.40489
  Sterimol/B4: 8.19588  Sterimol/L: 14.1572 
 
 Surface and Volume Properties
  Accessible surface: 467.672  Positive charged surface: 256.047  Negative charged surface: 211.625  Volume: 234.75
  Hydrophobic surface: 405.306  Hydrophilic surface: 62.366
 
 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.