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MMsINC code: MMs00236650

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H20N4O2S/c1-28-16-10-8-15(9-11-16)13-24-20(27)14-29-22-17(5-4-12-23-22)21-25-18-6-2-3-7-19(18)26-21/h2-12H,13-14H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4872 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.55561	SlogP: 4.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0221938	Sterimol/B1: 2.51863	Sterimol/B2: 4.81055	Sterimol/B3: 6.29924
Sterimol/B4: 6.46987	Sterimol/L: 21.8627

Surface and Volume Properties
Accessible surface: 706.909	Positive charged surface: 468.62	Negative charged surface: 238.289	Volume: 381.25
Hydrophobic surface: 588.781	Hydrophilic surface: 118.128

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.