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CHEMBRIDGE-ZINC00209938

 MMsINC code: MMs00595950
Type: Neutral
Formula: C15H12N4OS2
SMILES:   s1cc(nc1Nc1cc(O)ccc1)-c1n2C=CSc2nc1C
InChI:   InChI=1/C15H12N4OS2/c1-9-13(19-5-6-21-15(19)16-9)12-8-22-14(18-12)17-10-3-2-4-11(20)7-10/h2-8,20H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -4.50581  SlogP: 4.29812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124756  Sterimol/B1: 2.30387  Sterimol/B2: 2.60068  Sterimol/B3: 2.92271
  Sterimol/B4: 7.57179  Sterimol/L: 17.0855 
 
 Surface and Volume Properties
  Accessible surface: 534.318  Positive charged surface: 261.361  Negative charged surface: 272.957  Volume: 284.375
  Hydrophobic surface: 408.956  Hydrophilic surface: 125.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.