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ASINEX-ZINC04993573

 MMsINC code: MMs00426123
Type: Neutral
Formula: C13H16N2O3S
SMILES:   S(=O)(=O)(NCc1oc(cc1)CN)c1ccc(cc1)C
InChI:   InChI=1/C13H16N2O3S/c1-10-2-6-13(7-3-10)19(16,17)15-9-12-5-4-11(8-14)18-12/h2-7,15H,8-9,14H2,1H3

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Potential Energy
Epot(MMFF94)=11.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -3.03409  SlogP: 2.05802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761297  Sterimol/B1: 2.3841  Sterimol/B2: 3.46558  Sterimol/B3: 3.67839
  Sterimol/B4: 6.56292  Sterimol/L: 16.7677 
 
 Surface and Volume Properties
  Accessible surface: 523.335  Positive charged surface: 306.103  Negative charged surface: 217.232  Volume: 257.375
  Hydrophobic surface: 352.44  Hydrophilic surface: 170.895
 
 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


MMs00426124
ASINEX-ZINC04993573