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MMsINC code: MMs00356505

Type: Ionized
Formula: C₂₂H₁₉N₂O₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6827 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -7.22059	SlogP: 4.08095	Reactive groups: 0

Topological Properties
Globularity: 0.0380846	Sterimol/B1: 2.38655	Sterimol/B2: 2.86179	Sterimol/B3: 4.91156
Sterimol/B4: 8.46789	Sterimol/L: 19.6673

Surface and Volume Properties
Accessible surface: 682.148	Positive charged surface: 365.556	Negative charged surface: 311.027	Volume: 367.125
Hydrophobic surface: 436.696	Hydrophilic surface: 245.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00356504
ASINEX-ZINC04618582