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ASINEX-ZINC02011244

 MMsINC code: MMs00260501
Type: Neutral
Formula: C11H12N4O3S3
SMILES:   s1c(nnc1SCC=1CSC2N(C(=O)C2N)C=1C(O)=O)C
InChI:   InChI=1/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.44 g/mol  logS: -3.84181  SlogP: 0.51972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346533  Sterimol/B1: 2.96662  Sterimol/B2: 3.78394  Sterimol/B3: 4.2094
  Sterimol/B4: 4.60262  Sterimol/L: 16.6054 
 
 Surface and Volume Properties
  Accessible surface: 517.554  Positive charged surface: 243.973  Negative charged surface: 232.023  Volume: 271.75
  Hydrophobic surface: 235.948  Hydrophilic surface: 281.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00260502
ASINEX-ZINC02011244