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AURORAFEINCHEMIE-ZINC06666587

 MMsINC code: MMs00478966
Type: Neutral
Formula: C12H13NO5S
SMILES:   S(=O)(=O)(CCO)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C12H13NO5S/c1-13-9-5-3-2-4-8(9)10(15)11(12(13)16)19(17,18)7-6-14/h2-5,14-15H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=53.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -1.75746  SlogP: 0.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536781  Sterimol/B1: 2.08349  Sterimol/B2: 3.30971  Sterimol/B3: 3.78881
  Sterimol/B4: 7.31269  Sterimol/L: 14.4975 
 
 Surface and Volume Properties
  Accessible surface: 454.353  Positive charged surface: 283.868  Negative charged surface: 170.485  Volume: 235.125
  Hydrophobic surface: 296.849  Hydrophilic surface: 157.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.