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IFLAB-ZINC04275170

 MMsINC code: MMs02033895
Type: Neutral
Formula: C17H15N3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccccc1
InChI:   InChI=1/C17H15N3O2S/c1-11(21)20-8-7-13-14(9-18)17(23-15(13)10-20)19-16(22)12-5-3-2-4-6-12/h2-6H,7-8,10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=78.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -4.0551  SlogP: 3.04305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239108  Sterimol/B1: 2.1467  Sterimol/B2: 2.35834  Sterimol/B3: 4.22489
  Sterimol/B4: 7.66981  Sterimol/L: 17.4522 
 
 Surface and Volume Properties
  Accessible surface: 557.369  Positive charged surface: 313.272  Negative charged surface: 244.097  Volume: 298.25
  Hydrophobic surface: 412.998  Hydrophilic surface: 144.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.