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IFLAB-ZINC04075743

 MMsINC code: MMs02012986
Type: Neutral
Formula: C22H18N2OS
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C22H18N2OS/c23-14-19-18-7-4-8-20(18)26-22(19)24-21(25)17-11-9-16(10-12-17)13-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=111.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.465 g/mol  logS: -6.36078  SlogP: 4.95149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521965  Sterimol/B1: 2.39754  Sterimol/B2: 4.53438  Sterimol/B3: 5.08227
  Sterimol/B4: 5.81811  Sterimol/L: 18.9528 
 
 Surface and Volume Properties
  Accessible surface: 634.569  Positive charged surface: 367.85  Negative charged surface: 266.72  Volume: 348.75
  Hydrophobic surface: 533.147  Hydrophilic surface: 101.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.