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MMsINC code: MMs02014740

Type: Ionized
Formula: C₂₂H₂₂N₃OS+

SMILES:

s1c2c(CC[NH+](C2)C(C)C)c(C#N)c1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21N3OS/c1-14(2)25-11-10-17-19(12-23)22(27-20(17)13-25)24-21(26)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,14H,10-11,13H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7573 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -6.38696	SlogP: 3.64105	Reactive groups: 0

Topological Properties
Globularity: 0.045809	Sterimol/B1: 2.94443	Sterimol/B2: 3.83301	Sterimol/B3: 3.99082
Sterimol/B4: 7.60173	Sterimol/L: 18.6731

Surface and Volume Properties
Accessible surface: 655.6	Positive charged surface: 381.393	Negative charged surface: 261.72	Volume: 370
Hydrophobic surface: 506.509	Hydrophilic surface: 149.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02014739
IFLAB-ZINC04086963