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PUBCHEM-ZINC01001985

 MMsINC code: MMs02753865
Type: Neutral
Formula: C20H16N2OS
SMILES:   s1c(C)c(-c2ccccc2)c(C#N)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H16N2OS/c1-13-7-6-10-16(11-13)19(23)22-20-17(12-21)18(14(2)24-20)15-8-4-3-5-9-15/h3-11H,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=88.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -6.8845  SlogP: 5.15592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250273  Sterimol/B1: 3.25754  Sterimol/B2: 3.48076  Sterimol/B3: 4.16451
  Sterimol/B4: 5.97645  Sterimol/L: 18.4275 
 
 Surface and Volume Properties
  Accessible surface: 592.591  Positive charged surface: 307.961  Negative charged surface: 284.63  Volume: 323.25
  Hydrophobic surface: 498.855  Hydrophilic surface: 93.736
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.