MMsINC Database Search


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MMsINC code: MMs02040043

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S(CC)c1cc(ccc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3OS/c1-2-27-16-9-7-8-15(14-16)22(26)25-18-11-4-3-10-17(18)21-23-19-12-5-6-13-20(19)24-21/h3-14H,2H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6619 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -7.80884	SlogP: 5.5942	Reactive groups: 0

Topological Properties
Globularity: 0.0132987	Sterimol/B1: 2.55678	Sterimol/B2: 3.43738	Sterimol/B3: 6.38184
Sterimol/B4: 7.35895	Sterimol/L: 17.9999

Surface and Volume Properties
Accessible surface: 640.416	Positive charged surface: 354.668	Negative charged surface: 285.748	Volume: 355.375
Hydrophobic surface: 527.682	Hydrophilic surface: 112.734

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.