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IFLAB-ZINC04079113

 MMsINC code: MMs02014022
Type: Neutral
Formula: C11H11N3O2S2
SMILES:   s1c(nnc1S)NC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C11H11N3O2S2/c1-16-8-4-2-7(3-5-8)6-9(15)12-10-13-14-11(17)18-10/h2-5H,6H2,1H3,(H,14,17)(H,12,13,15)

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Potential Energy
Epot(MMFF94)=63.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.36 g/mol  logS: -5.02465  SlogP: 2.01657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637557  Sterimol/B1: 2.38971  Sterimol/B2: 3.49002  Sterimol/B3: 3.89705
  Sterimol/B4: 5.59491  Sterimol/L: 17.2666 
 
 Surface and Volume Properties
  Accessible surface: 507.728  Positive charged surface: 273.759  Negative charged surface: 233.969  Volume: 241.625
  Hydrophobic surface: 330.848  Hydrophilic surface: 176.88
 
 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.