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CHEMBRIDGE-ZINC01413810

 MMsINC code: MMs00693947
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1c(nnc1SCC(=O)Nc1ccc(cc1)-c1sc2cc(ccc2n1)C)C
InChI:   InChI=1/C19H16N4OS3/c1-11-3-8-15-16(9-11)27-18(21-15)13-4-6-14(7-5-13)20-17(24)10-25-19-23-22-12(2)26-19/h3-9H,10H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=87.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -8.1779  SlogP: 5.16244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473263  Sterimol/B1: 2.75448  Sterimol/B2: 2.81623  Sterimol/B3: 4.13583
  Sterimol/B4: 4.65213  Sterimol/L: 24.4892 
 
 Surface and Volume Properties
  Accessible surface: 690.331  Positive charged surface: 345.884  Negative charged surface: 344.447  Volume: 364.5
  Hydrophobic surface: 539.655  Hydrophilic surface: 150.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.