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MMsINC code: MMs00236580

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H20N4O2S/c1-2-28-19-12-6-5-11-18(19)24-20(27)14-29-22-15(8-7-13-23-22)21-25-16-9-3-4-10-17(16)26-21/h3-13H,2,14H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.045 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.93878	SlogP: 4.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0195684	Sterimol/B1: 2.33769	Sterimol/B2: 4.2644	Sterimol/B3: 4.82206
Sterimol/B4: 8.02776	Sterimol/L: 19.1332

Surface and Volume Properties
Accessible surface: 702.84	Positive charged surface: 455.965	Negative charged surface: 246.875	Volume: 377.375
Hydrophobic surface: 579.363	Hydrophilic surface: 123.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.