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MMsINC code: MMs00356504

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

S(Cc1ccc(cc1)CC(O)=O)c1nc2c(cc1C#N)cc(cc2)C(C)C

InChI:

InChI=1/C22H20N2O2S/c1-14(2)17-7-8-20-18(10-17)11-19(12-23)22(24-20)27-13-16-5-3-15(4-6-16)9-21(25)26/h3-8,10-11,14H,9,13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4049 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -6.96014	SlogP: 5.41565	Reactive groups: 0

Topological Properties
Globularity: 0.0333936	Sterimol/B1: 2.37479	Sterimol/B2: 2.76717	Sterimol/B3: 4.87444
Sterimol/B4: 8.4337	Sterimol/L: 20.5722

Surface and Volume Properties
Accessible surface: 673.696	Positive charged surface: 395.798	Negative charged surface: 272.362	Volume: 364.125
Hydrophobic surface: 424.94	Hydrophilic surface: 248.756

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00356505
ASINEX-ZINC04618582