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ASINEX-ZINC04966241

 MMsINC code: MMs00415084
Type: Neutral
Formula: C17H22N4OS
SMILES:   s1cccc1-c1nn2c(N=C(C)C(C)=C2NCCCOCC)c1
InChI:   InChI=1/C17H22N4OS/c1-4-22-9-6-8-18-17-12(2)13(3)19-16-11-14(20-21(16)17)15-7-5-10-23-15/h5,7,10-11,18H,4,6,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -3.7386  SlogP: 3.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182925  Sterimol/B1: 2.38154  Sterimol/B2: 2.51782  Sterimol/B3: 3.87583
  Sterimol/B4: 10.3649  Sterimol/L: 16.8252 
 
 Surface and Volume Properties
  Accessible surface: 618.044  Positive charged surface: 388.487  Negative charged surface: 229.557  Volume: 324
  Hydrophobic surface: 548.991  Hydrophilic surface: 69.053
 
 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.