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PUBCHEM-ZINC06691631

 MMsINC code: MMs03839168
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-/m0/s1

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Potential Energy
Epot(MMFF94)=58.4871 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: 0.0829109  Sterimol/B1: 2.31302  Sterimol/B2: 3.57339  Sterimol/B3: 4.06224
  Sterimol/B4: 7.56089  Sterimol/L: 14.4414 
 
 Surface and Volume Properties
  Accessible surface: 533.888  Positive charged surface: 292.727  Negative charged surface: 241.162  Volume: 264.125
  Hydrophobic surface: 277.616  Hydrophilic surface: 256.272
 
 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


MMs03839169
PUBCHEM-ZINC06691631