MMsINC Database Search


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MMsINC code: MMs00842152

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1cccc1CNC(=O)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C20H15N3OS/c24-20(22-13-14-6-5-11-25-14)16-12-19(18-9-3-4-10-21-18)23-17-8-2-1-7-15(16)17/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1734 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.79996	SlogP: 4.5547	Reactive groups: 0

Topological Properties
Globularity: 0.025999	Sterimol/B1: 2.56406	Sterimol/B2: 3.36441	Sterimol/B3: 3.87257
Sterimol/B4: 11.6043	Sterimol/L: 14.8303

Surface and Volume Properties
Accessible surface: 604.378	Positive charged surface: 322.007	Negative charged surface: 276.835	Volume: 324.375
Hydrophobic surface: 534.548	Hydrophilic surface: 69.83

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.