MMsINC Database Search


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MMsINC code: MMs01192555

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

s1cccc1-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCc1ncccc1

InChI:

InChI=1/C22H19N3OS/c1-15-7-8-19-17(13-15)18(14-20(25-19)21-6-4-12-27-21)22(26)24-11-9-16-5-2-3-10-23-16/h2-8,10,12-14H,9,11H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6801 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -5.33535	SlogP: 4.63919	Reactive groups: 0

Topological Properties
Globularity: 0.0225669	Sterimol/B1: 2.01373	Sterimol/B2: 3.08514	Sterimol/B3: 3.60228
Sterimol/B4: 12.9055	Sterimol/L: 17.2458

Surface and Volume Properties
Accessible surface: 660.7	Positive charged surface: 374.968	Negative charged surface: 280.14	Volume: 359.75
Hydrophobic surface: 598.997	Hydrophilic surface: 61.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.