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IFLAB-ZINC04262870

 MMsINC code: MMs02031482
Type: Neutral
Formula: C17H11N3OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)C#N)-c1ccccc1
InChI:   InChI=1/C17H11N3OS/c18-10-12-6-8-14(9-7-12)16(21)20-17-19-11-15(22-17)13-4-2-1-3-5-13/h1-9,11H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=70.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.361 g/mol  logS: -5.57235  SlogP: 3.93408  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.01097e-07  Sterimol/B1: 2.18149  Sterimol/B2: 2.18851  Sterimol/B3: 3.58685
  Sterimol/B4: 4.23397  Sterimol/L: 20.0981 
 
 Surface and Volume Properties
  Accessible surface: 545.452  Positive charged surface: 271.882  Negative charged surface: 273.57  Volume: 280.875
  Hydrophobic surface: 401.982  Hydrophilic surface: 143.47
 
 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.