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ASINEX-ZINC00084728

 MMsINC code: MMs00072069
Type: Neutral
Formula: C13H9N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H9N3O4S2/c17-13(18)8-3-1-4-9(7-8)16-22(19,20)11-6-2-5-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)

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Potential Energy
Epot(MMFF94)=46.8242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -3.52587  SlogP: 2.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290986  Sterimol/B1: 3.03228  Sterimol/B2: 3.56902  Sterimol/B3: 5.20491
  Sterimol/B4: 6.60709  Sterimol/L: 11.6142 
 
 Surface and Volume Properties
  Accessible surface: 495.207  Positive charged surface: 267.647  Negative charged surface: 227.56  Volume: 259.375
  Hydrophobic surface: 218.475  Hydrophilic surface: 276.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00072070
ASINEX-ZINC00084728