MMsINC Database Search


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MMsINC code: MMs02009024

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S(CCC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C22H19N3OS/c26-21(13-14-27-18-9-2-1-3-10-18)23-17-8-6-7-16(15-17)22-24-19-11-4-5-12-20(19)25-22/h1-12,15H,13-14H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6437 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -7.38999	SlogP: 5.3508	Reactive groups: 0

Topological Properties
Globularity: 0.0178965	Sterimol/B1: 2.32961	Sterimol/B2: 3.86404	Sterimol/B3: 3.92349
Sterimol/B4: 9.22678	Sterimol/L: 18.9357

Surface and Volume Properties
Accessible surface: 670.112	Positive charged surface: 376.492	Negative charged surface: 293.62	Volume: 359.75
Hydrophobic surface: 558.269	Hydrophilic surface: 111.843

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.