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CHEMBLOCK-ZINC04576978

 MMsINC code: MMs00558512
Type: Neutral
Formula: C15H13N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C15H13N3O4S2/c19-14(20)9-12(10-5-2-1-3-6-10)18-24(21,22)13-8-4-7-11-15(13)17-23-16-11/h1-8,12,18H,9H2,(H,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.418 g/mol  logS: -3.37827  SlogP: 2.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294758  Sterimol/B1: 2.42712  Sterimol/B2: 3.55119  Sterimol/B3: 5.79664
  Sterimol/B4: 8.48144  Sterimol/L: 13.2761 
 
 Surface and Volume Properties
  Accessible surface: 504.911  Positive charged surface: 281.756  Negative charged surface: 223.155  Volume: 295.25
  Hydrophobic surface: 282.385  Hydrophilic surface: 222.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00558513
CHEMBLOCK-ZINC04576978