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PUBCHEM-ZINC06908229

 MMsINC code: MMs03898535
Type: Neutral
Formula: C15H15N3O4S
SMILES:   S=C1NC(=O)C(\C=N/C(Cc2ccccc2)C(OC)=O)=C(O)N1
InChI:   InChI=1/C15H15N3O4S/c1-22-14(21)11(7-9-5-3-2-4-6-9)16-8-10-12(19)17-15(23)18-13(10)20/h2-6,8,11H,7H2,1H3,(H3,17,18,19,20,23)/b16-8-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=74.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -3.98575  SlogP: 0.61537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194436  Sterimol/B1: 2.14724  Sterimol/B2: 3.89335  Sterimol/B3: 4.60732
  Sterimol/B4: 7.25643  Sterimol/L: 14.7977 
 
 Surface and Volume Properties
  Accessible surface: 530.907  Positive charged surface: 314.527  Negative charged surface: 216.38  Volume: 292.5
  Hydrophobic surface: 314.522  Hydrophilic surface: 216.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.