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MMsINC code: MMs02072743

Type: Neutral
Formula: C₂₄H₁₉N₃O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C24H19N3O2S/c1-29-19-11-9-17(10-12-19)22-14-27-18(15-30-24(27)26-22)13-23(28)25-21-8-4-6-16-5-2-3-7-20(16)21/h2-12,14-15H,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.483 kcal/mol

Physical Properties
Molecular Weight: 413.501 g/mol	logS: -7.59929	SlogP: 5.6448	Reactive groups: 0

Topological Properties
Globularity: 0.0598821	Sterimol/B1: 2.0885	Sterimol/B2: 3.03086	Sterimol/B3: 5.18602
Sterimol/B4: 10.0887	Sterimol/L: 19.603

Surface and Volume Properties
Accessible surface: 691.626	Positive charged surface: 385.09	Negative charged surface: 296.318	Volume: 385.875
Hydrophobic surface: 617.269	Hydrophilic surface: 74.357

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.