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MMsINC code: MMs01756535

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1nc2CCN(Cc2cc1C#N)C

InChI:

InChI=1/C20H22N4OS/c1-14(15-6-4-3-5-7-15)22-19(25)13-26-20-16(11-21)10-17-12-24(2)9-8-18(17)23-20/h3-7,10,14H,8-9,12-13H2,1-2H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1015 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.28625	SlogP: 3.27255	Reactive groups: 0

Topological Properties
Globularity: 0.0326104	Sterimol/B1: 2.19167	Sterimol/B2: 5.08395	Sterimol/B3: 5.71468
Sterimol/B4: 6.46665	Sterimol/L: 18.7182

Surface and Volume Properties
Accessible surface: 670.547	Positive charged surface: 439.883	Negative charged surface: 230.664	Volume: 358
Hydrophobic surface: 494.629	Hydrophilic surface: 175.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01756536
IBS-ZINC00658740