MMsINC Database Search


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MMsINC code: MMs01978648

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nccn1-c1ccccc1

InChI:

InChI=1/C19H19N3OS/c1-2-15-8-10-16(11-9-15)21-18(23)14-24-19-20-12-13-22(19)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0653 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -6.31568	SlogP: 4.16547	Reactive groups: 0

Topological Properties
Globularity: 0.025185	Sterimol/B1: 2.38559	Sterimol/B2: 3.97782	Sterimol/B3: 4.57995
Sterimol/B4: 6.43977	Sterimol/L: 19.0643

Surface and Volume Properties
Accessible surface: 623.886	Positive charged surface: 389.922	Negative charged surface: 233.964	Volume: 332.75
Hydrophobic surface: 503.97	Hydrophilic surface: 119.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.