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IBS-ZINC02667123

 MMsINC code: MMs01869811
Type: Neutral
Formula: C19H17NO5S
SMILES:   s1c2c(nc1CC(=O)c1cc(CC)c(OCC(O)=O)cc1O)cccc2
InChI:   InChI=1/C19H17NO5S/c1-2-11-7-12(14(21)8-16(11)25-10-19(23)24)15(22)9-18-20-13-5-3-4-6-17(13)26-18/h3-8,21H,2,9-10H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=85.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -4.39605  SlogP: 3.45304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364736  Sterimol/B1: 2.42742  Sterimol/B2: 3.1466  Sterimol/B3: 4.63103
  Sterimol/B4: 7.32912  Sterimol/L: 20.2599 
 
 Surface and Volume Properties
  Accessible surface: 627.318  Positive charged surface: 369.63  Negative charged surface: 257.688  Volume: 332.5
  Hydrophobic surface: 417.483  Hydrophilic surface: 209.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01869812
IBS-ZINC02667123