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CHEMDIV-ZINC02928241

 MMsINC code: MMs00892940
Type: Neutral
Formula: C15H13N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C15H13N3O4S2/c19-15(20)12(9-10-5-2-1-3-6-10)18-24(21,22)13-8-4-7-11-14(13)17-23-16-11/h1-8,12,18H,9H2,(H,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=55.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.418 g/mol  logS: -3.55782  SlogP: 1.66547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122147  Sterimol/B1: 2.9374  Sterimol/B2: 3.96173  Sterimol/B3: 4.64762
  Sterimol/B4: 5.42909  Sterimol/L: 14.6333 
 
 Surface and Volume Properties
  Accessible surface: 516.191  Positive charged surface: 277.185  Negative charged surface: 239.006  Volume: 295.625
  Hydrophobic surface: 310.595  Hydrophilic surface: 205.596
 
 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


MMs00892941
CHEMDIV-ZINC02928241