MMsINC Database Search


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MMsINC code: MMs02569364

Type: Neutral
Formula: C₂₄H₂₄N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)N(Cc2ccccc2)C)c1NC(=O)c1ccccc1

InChI:

InChI=1/C24H24N2O2S/c1-26(16-17-10-4-2-5-11-17)24(28)21-19-14-8-9-15-20(19)29-23(21)25-22(27)18-12-6-3-7-13-18/h2-7,10-13H,8-9,14-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8918 kcal/mol

Physical Properties
Molecular Weight: 404.534 g/mol	logS: -6.21673	SlogP: 5.41774	Reactive groups: 0

Topological Properties
Globularity: 0.0720724	Sterimol/B1: 2.09936	Sterimol/B2: 4.33568	Sterimol/B3: 5.63156
Sterimol/B4: 7.61154	Sterimol/L: 17.5254

Surface and Volume Properties
Accessible surface: 664.89	Positive charged surface: 413.931	Negative charged surface: 250.959	Volume: 395
Hydrophobic surface: 608.827	Hydrophilic surface: 56.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.