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IBS-ZINC02348359

 MMsINC code: MMs01839553
Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(CC(NC(=O)C)C(O)=O)c1c2c(nc(c1)C)c(OC)ccc2OC
InChI:   InChI=1/C17H20N2O5S/c1-9-7-14(25-8-11(17(21)22)19-10(2)20)15-12(23-3)5-6-13(24-4)16(15)18-9/h5-7,11H,8H2,1-4H3,(H,19,20)(H,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=110.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.58474  SlogP: 2.24182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461825  Sterimol/B1: 1.98602  Sterimol/B2: 3.31366  Sterimol/B3: 3.62514
  Sterimol/B4: 9.68744  Sterimol/L: 16.5826 
 
 Surface and Volume Properties
  Accessible surface: 624.75  Positive charged surface: 435.589  Negative charged surface: 183.57  Volume: 329.875
  Hydrophobic surface: 453.778  Hydrophilic surface: 170.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01839554
IBS-ZINC02348359