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PUBCHEM-ZINC03172668

 MMsINC code: MMs03004976
Type: Neutral
Formula: C15H16N4O4S
SMILES:   S(CC(=O)N\N=C\c1ccc(O)cc1)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C15H16N4O4S/c1-22-13-7-14(23-2)18-15(17-13)24-9-12(21)19-16-8-10-3-5-11(20)6-4-10/h3-8,20H,9H2,1-2H3,(H,19,21)/b16-8+

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Potential Energy
Epot(MMFF94)=53.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -4.45192  SlogP: 1.4418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00470716  Sterimol/B1: 2.36764  Sterimol/B2: 2.41675  Sterimol/B3: 2.56659
  Sterimol/B4: 8.19764  Sterimol/L: 20.2964 
 
 Surface and Volume Properties
  Accessible surface: 635.114  Positive charged surface: 429.237  Negative charged surface: 205.877  Volume: 311.5
  Hydrophobic surface: 404.546  Hydrophilic surface: 230.568
 
 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.