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CHEMBLOCK-ZINC00792241

 MMsINC code: MMs00509315
Type: Neutral
Formula: C15H13N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC)c1ccccc1C(O)=O
InChI:   InChI=1/C15H13N3O4S2/c1-2-18(12-8-4-3-6-10(12)15(19)20)24(21,22)13-9-5-7-11-14(13)17-23-16-11/h3-9H,2H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=84.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.418 g/mol  logS: -3.92866  SlogP: 2.6047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143143  Sterimol/B1: 2.17712  Sterimol/B2: 2.65084  Sterimol/B3: 5.06467
  Sterimol/B4: 7.97707  Sterimol/L: 13.2179 
 
 Surface and Volume Properties
  Accessible surface: 500.466  Positive charged surface: 293.541  Negative charged surface: 206.925  Volume: 297.375
  Hydrophobic surface: 292.699  Hydrophilic surface: 207.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00509316
CHEMBLOCK-ZINC00792241