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KEYORGANICS-ZINC01398220

 MMsINC code: MMs02104699
Type: Neutral
Formula: C17H14N4OS2
SMILES:   s1cccc1-c1nc(nc(SCc2ccc(OC)cc2)c1C#N)N
InChI:   InChI=1/C17H14N4OS2/c1-22-12-6-4-11(5-7-12)10-24-16-13(9-18)15(20-17(19)21-16)14-3-2-8-23-14/h2-8H,10H2,1H3,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=30.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -6.12996  SlogP: 4.22628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408591  Sterimol/B1: 2.57118  Sterimol/B2: 4.04172  Sterimol/B3: 4.78238
  Sterimol/B4: 6.48418  Sterimol/L: 19.5053 
 
 Surface and Volume Properties
  Accessible surface: 607.046  Positive charged surface: 354.781  Negative charged surface: 252.265  Volume: 320.5
  Hydrophobic surface: 406.345  Hydrophilic surface: 200.701
 
 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.