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CHEMDIV-ZINC00178302

 MMsINC code: MMs00835880
Type: Neutral
Formula: C18H13N3OS
SMILES:   S(Cc1ccc(cc1)C#N)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C18H13N3OS/c19-11-13-6-8-14(9-7-13)12-23-18-20-16(10-17(22)21-18)15-4-2-1-3-5-15/h1-10H,12H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=34.6874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.388 g/mol  logS: -5.89997  SlogP: 3.58478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440243  Sterimol/B1: 2.42378  Sterimol/B2: 3.62755  Sterimol/B3: 3.63273
  Sterimol/B4: 8.91727  Sterimol/L: 18.0791 
 
 Surface and Volume Properties
  Accessible surface: 565.222  Positive charged surface: 276.986  Negative charged surface: 288.236  Volume: 300.375
  Hydrophobic surface: 366.455  Hydrophilic surface: 198.767
 
 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.