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PUBCHEM-ZINC06691634

 MMsINC code: MMs03839173
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S1C(CC(O)=O)C(=O)N=C1N\N=C(/C)\c1ccccc1O
InChI:   InChI=1/C13H13N3O4S/c1-7(8-4-2-3-5-9(8)17)15-16-13-14-12(20)10(21-13)6-11(18)19/h2-5,10,17H,6H2,1H3,(H,18,19)(H,14,16,20)/b15-7-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=58.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -3.27098  SlogP: 1.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676271  Sterimol/B1: 2.19879  Sterimol/B2: 2.47626  Sterimol/B3: 4.48307
  Sterimol/B4: 7.48795  Sterimol/L: 14.8118 
 
 Surface and Volume Properties
  Accessible surface: 533.838  Positive charged surface: 292.946  Negative charged surface: 240.892  Volume: 263
  Hydrophobic surface: 277.259  Hydrophilic surface: 256.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03839174
PUBCHEM-ZINC06691634