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ASINEX-ZINC04895095

 MMsINC code: MMs00397543
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N3OS/c1-3-12-21-18(24)13-25-20-16-6-4-5-7-17(16)22-19(23-20)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=59.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -7.32821  SlogP: 4.22352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974488  Sterimol/B1: 2.37623  Sterimol/B2: 2.51087  Sterimol/B3: 6.852
  Sterimol/B4: 8.24634  Sterimol/L: 16.616 
 
 Surface and Volume Properties
  Accessible surface: 651.372  Positive charged surface: 393.916  Negative charged surface: 246.358  Volume: 346.5
  Hydrophobic surface: 518.212  Hydrophilic surface: 133.16
 
 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.