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IFLAB-ZINC04326601

 MMsINC code: MMs02041672
Type: Neutral
Formula: C19H17N5OS2
SMILES:   s1cccc1-c1n2N=C(SCC(=O)Nc3ccc(cc3C)C)C=Cc2nn1
InChI:   InChI=1/C19H17N5OS2/c1-12-5-6-14(13(2)10-12)20-17(25)11-27-18-8-7-16-21-22-19(24(16)23-18)15-4-3-9-26-15/h3-10H,11H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=94.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -6.86234  SlogP: 4.18374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01677  Sterimol/B1: 2.73853  Sterimol/B2: 3.33423  Sterimol/B3: 5.79746
  Sterimol/B4: 6.43342  Sterimol/L: 18.0272 
 
 Surface and Volume Properties
  Accessible surface: 653.072  Positive charged surface: 334.275  Negative charged surface: 318.797  Volume: 356.375
  Hydrophobic surface: 529.048  Hydrophilic surface: 124.024
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.