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SIAL-ZINC02568261

 MMsINC code: MMs03914572
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S(\C(=N\C(OCc1ccccc1)=O)\NC(OCc1ccccc1)=O)C
InChI:   InChI=1/C18H18N2O4S/c1-25-16(19-17(21)23-12-14-8-4-2-5-9-14)20-18(22)24-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21,22)

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Potential Energy
Epot(MMFF94)=53.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -5.36978  SlogP: 4.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03996  Sterimol/B1: 2.46581  Sterimol/B2: 3.6278  Sterimol/B3: 3.88394
  Sterimol/B4: 7.46264  Sterimol/L: 20.8855 
 
 Surface and Volume Properties
  Accessible surface: 659.712  Positive charged surface: 374.209  Negative charged surface: 285.503  Volume: 329.375
  Hydrophobic surface: 509.991  Hydrophilic surface: 149.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.