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ASINEX-ZINC00034455

 MMsINC code: MMs00060921
Type: Neutral
Formula: C9H9N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(O)=O)C
InChI:   InChI=1/C9H9N3O4S2/c1-5(9(13)14)12-18(15,16)7-4-2-3-6-8(7)11-17-10-6/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.32 g/mol  logS: -2.05566  SlogP: 0.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229006  Sterimol/B1: 2.40653  Sterimol/B2: 4.40714  Sterimol/B3: 4.83159
  Sterimol/B4: 6.15994  Sterimol/L: 12.2191 
 
 Surface and Volume Properties
  Accessible surface: 426.682  Positive charged surface: 230.202  Negative charged surface: 196.48  Volume: 217.875
  Hydrophobic surface: 146.29  Hydrophilic surface: 280.392
 
 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


MMs00060922
ASINEX-ZINC00034455