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MDPI-ZINC04292740

 MMsINC code: MMs02186932
Type: Neutral
Formula: C17H12N4S
SMILES:   s1cc(nc1/C(=N/Nc1ccccc1)/C#N)-c1ccccc1
InChI:   InChI=1/C17H12N4S/c18-11-15(21-20-14-9-5-2-6-10-14)17-19-16(12-22-17)13-7-3-1-4-8-13/h1-10,12,20H/b21-15-

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Potential Energy
Epot(MMFF94)=95.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.377 g/mol  logS: -4.77971  SlogP: 4.14988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00419567  Sterimol/B1: 2.16701  Sterimol/B2: 2.46095  Sterimol/B3: 2.57991
  Sterimol/B4: 10.0591  Sterimol/L: 14.7245 
 
 Surface and Volume Properties
  Accessible surface: 534.997  Positive charged surface: 244.343  Negative charged surface: 290.654  Volume: 289.125
  Hydrophobic surface: 425.966  Hydrophilic surface: 109.031
 
 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.