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AURORAFEINCHEMIE-ZINC00343895

 MMsINC code: MMs00446545
Type: Neutral
Formula: C12H11NO3S
SMILES:   s1cccc1C(=O)C=1C(=O)N(C)C(=CC=1O)C
InChI:   InChI=1/C12H11NO3S/c1-7-6-8(14)10(12(16)13(7)2)11(15)9-4-3-5-17-9/h3-6,14H,1-2H3

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Potential Energy
Epot(MMFF94)=47.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.29 g/mol  logS: -2.4801  SlogP: 2.1187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0892182  Sterimol/B1: 3.02798  Sterimol/B2: 4.16974  Sterimol/B3: 4.17301
  Sterimol/B4: 4.89528  Sterimol/L: 13.2549 
 
 Surface and Volume Properties
  Accessible surface: 437.328  Positive charged surface: 231.382  Negative charged surface: 205.946  Volume: 221
  Hydrophobic surface: 338.627  Hydrophilic surface: 98.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.