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AURORAFEINCHEMIE-ZINC04114546

 MMsINC code: MMs00468747
Type: Neutral
Formula: C12H13NO3S
SMILES:   S(CCO)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C12H13NO3S/c1-13-9-5-3-2-4-8(9)10(15)11(12(13)16)17-7-6-14/h2-5,14-15H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=65.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -2.63817  SlogP: 1.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396777  Sterimol/B1: 2.08041  Sterimol/B2: 3.1278  Sterimol/B3: 3.15554
  Sterimol/B4: 7.26449  Sterimol/L: 14.4601 
 
 Surface and Volume Properties
  Accessible surface: 443.687  Positive charged surface: 297.197  Negative charged surface: 146.49  Volume: 224.875
  Hydrophobic surface: 304.18  Hydrophilic surface: 139.507
 
 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.