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IBS-ZINC00554876

 MMsINC code: MMs01755189
Type: Neutral
Formula: C14H12N4OS2
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1C)-c1sccc1
InChI:   InChI=1/C14H12N4OS2/c1-9-5-2-3-6-10(9)15-13(19)16-14-18-17-12(21-14)11-7-4-8-20-11/h2-8H,1H3,(H2,15,16,18,19)

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Potential Energy
Epot(MMFF94)=55.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.409 g/mol  logS: -5.65894  SlogP: 4.21902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830379  Sterimol/B1: 1.98315  Sterimol/B2: 2.22102  Sterimol/B3: 3.07777
  Sterimol/B4: 6.71247  Sterimol/L: 18.3564 
 
 Surface and Volume Properties
  Accessible surface: 539.826  Positive charged surface: 261.986  Negative charged surface: 277.84  Volume: 277.125
  Hydrophobic surface: 433.339  Hydrophilic surface: 106.487
 
 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.