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CHEMBRIDGE-ZINC01113429

 MMsINC code: MMs00662524
Type: Neutral
Formula: C19H16N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2c3c(ccc2)cccc3)n1C
InChI:   InChI=1/C19H16N4OS2/c1-23-18(16-10-5-11-25-16)21-22-19(23)26-12-17(24)20-15-9-4-7-13-6-2-3-8-14(13)15/h2-11H,12H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=91.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -7.68305  SlogP: 4.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00981239  Sterimol/B1: 2.12989  Sterimol/B2: 2.94867  Sterimol/B3: 3.64089
  Sterimol/B4: 7.07086  Sterimol/L: 20.8795 
 
 Surface and Volume Properties
  Accessible surface: 628.694  Positive charged surface: 331.259  Negative charged surface: 286.095  Volume: 344.5
  Hydrophobic surface: 523.055  Hydrophilic surface: 105.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.