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IFLAB-ZINC04276623

 MMsINC code: MMs02035055
Type: Neutral
Formula: C19H12N4S
SMILES:   s1c2c(nc1/C(=C/c1c[nH]nc1-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C19H12N4S/c20-11-14(19-22-16-8-4-5-9-17(16)24-19)10-15-12-21-23-18(15)13-6-2-1-3-7-13/h1-10,12H,(H,21,23)/b14-10+

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Potential Energy
Epot(MMFF94)=93.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.399 g/mol  logS: -5.36727  SlogP: 4.75058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200674  Sterimol/B1: 2.52054  Sterimol/B2: 2.71592  Sterimol/B3: 2.94924
  Sterimol/B4: 8.81533  Sterimol/L: 16.4722 
 
 Surface and Volume Properties
  Accessible surface: 571.04  Positive charged surface: 279.608  Negative charged surface: 291.432  Volume: 305
  Hydrophobic surface: 404.83  Hydrophilic surface: 166.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.