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PUBCHEM-ZINC05817814

 MMsINC code: MMs03397079
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccccc2C(OCC)=O)=C(O)N1CC
InChI:   InChI=1/C16H17N3O4S/c1-3-19-14(21)11(13(20)18-16(19)24)9-17-12-8-6-5-7-10(12)15(22)23-4-2/h5-9,21H,3-4H2,1-2H3,(H,18,20,24)/b17-9+

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Potential Energy
Epot(MMFF94)=63.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.73917  SlogP: 2.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684803  Sterimol/B1: 2.19243  Sterimol/B2: 4.63355  Sterimol/B3: 5.55114
  Sterimol/B4: 7.1456  Sterimol/L: 15.8762 
 
 Surface and Volume Properties
  Accessible surface: 590.801  Positive charged surface: 374.076  Negative charged surface: 216.725  Volume: 312.5
  Hydrophobic surface: 359.604  Hydrophilic surface: 231.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.