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ASINEX-ZINC03567977

 MMsINC code: MMs00289031
Type: Neutral
Formula: C17H16N4OS
SMILES:   S(CCCN1c2c(NC1=O)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H16N4OS/c22-17-20-14-8-3-4-9-15(14)21(17)10-5-11-23-16-18-12-6-1-2-7-13(12)19-16/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,22)

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Potential Energy
Epot(MMFF94)=38.0342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -5.53951  SlogP: 4.0972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491329  Sterimol/B1: 3.90496  Sterimol/B2: 4.14579  Sterimol/B3: 4.46295
  Sterimol/B4: 5.29872  Sterimol/L: 18.9063 
 
 Surface and Volume Properties
  Accessible surface: 584.512  Positive charged surface: 344.219  Negative charged surface: 240.293  Volume: 303
  Hydrophobic surface: 420.954  Hydrophilic surface: 163.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.