MMsINC Database Search


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MMsINC code: MMs01644115

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C24H24N2O3S/c1-29-19-13-11-18(12-14-19)15-16-25-24(28)21-9-5-6-10-22(21)26-23(27)17-30-20-7-3-2-4-8-20/h2-14H,15-17H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.92 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.42859	SlogP: 4.39847	Reactive groups: 0

Topological Properties
Globularity: 0.0309374	Sterimol/B1: 2.4632	Sterimol/B2: 3.17301	Sterimol/B3: 4.76666
Sterimol/B4: 11.4617	Sterimol/L: 20.7408

Surface and Volume Properties
Accessible surface: 754.856	Positive charged surface: 454.693	Negative charged surface: 300.163	Volume: 404.25
Hydrophobic surface: 641.567	Hydrophilic surface: 113.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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.