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CHEMBRIDGE-ZINC04776621

 MMsINC code: MMs00786425
Type: Neutral
Formula: C17H19N3O3S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(OC)=O)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C17H19N3O3S/c1-10-9-11(2)19-17(18-10)24-12(3)15(21)20-14-7-5-13(6-8-14)16(22)23-4/h5-9,12H,1-4H3,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -5.24303  SlogP: 2.99934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286742  Sterimol/B1: 2.08295  Sterimol/B2: 3.22549  Sterimol/B3: 3.64807
  Sterimol/B4: 7.08704  Sterimol/L: 20.1468 
 
 Surface and Volume Properties
  Accessible surface: 620.678  Positive charged surface: 392.044  Negative charged surface: 228.634  Volume: 324.375
  Hydrophobic surface: 472.254  Hydrophilic surface: 148.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.