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CHEMBRIDGE-ZINC03880300

 MMsINC code: MMs00756346
Type: Neutral
Formula: C14H13N3OS2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(O)cc2)c(nc1C)C
InChI:   InChI=1/C14H13N3OS2/c1-8-13(20-9(2)15-8)12-7-19-14(17-12)16-10-3-5-11(18)6-4-10/h3-7,18H,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.41 g/mol  logS: -3.65391  SlogP: 4.33264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173943  Sterimol/B1: 2.10344  Sterimol/B2: 2.20426  Sterimol/B3: 3.18313
  Sterimol/B4: 6.24965  Sterimol/L: 17.6338 
 
 Surface and Volume Properties
  Accessible surface: 522.828  Positive charged surface: 297.428  Negative charged surface: 225.4  Volume: 269
  Hydrophobic surface: 419.928  Hydrophilic surface: 102.9
 
 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.