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ASINEX-ZINC00088468

 MMsINC code: MMs00072896
Type: Neutral
Formula: C9H9N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCC(O)=O
InChI:   InChI=1/C9H9N3O4S2/c13-8(14)4-5-10-18(15,16)7-3-1-2-6-9(7)12-17-11-6/h1-3,10H,4-5H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=10.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.32 g/mol  logS: -1.61037  SlogP: 0.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814034  Sterimol/B1: 2.24871  Sterimol/B2: 4.77777  Sterimol/B3: 4.79438
  Sterimol/B4: 5.20462  Sterimol/L: 12.9831 
 
 Surface and Volume Properties
  Accessible surface: 435.468  Positive charged surface: 245.577  Negative charged surface: 189.891  Volume: 216.75
  Hydrophobic surface: 169.667  Hydrophilic surface: 265.801
 
 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


MMs00072897
ASINEX-ZINC00088468