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IFLAB-ZINC05143854

 MMsINC code: MMs02070374
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   S1C=2N(N=C1SCC(=O)C)C(=O)C(=NN=2)Cc1ccccc1
InChI:   InChI=1/C14H12N4O2S2/c1-9(19)8-21-14-17-18-12(20)11(15-16-13(18)22-14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=93.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -5.23697  SlogP: 2.12327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368652  Sterimol/B1: 2.21302  Sterimol/B2: 3.61751  Sterimol/B3: 3.61939
  Sterimol/B4: 6.38869  Sterimol/L: 18.7815 
 
 Surface and Volume Properties
  Accessible surface: 558.733  Positive charged surface: 277.823  Negative charged surface: 280.91  Volume: 284.625
  Hydrophobic surface: 332.352  Hydrophilic surface: 226.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.