MMsINC Database Search


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MMsINC code: MMs02779575

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cc(ccc1C)C(OC)=O)c1ccccc1)C

InChI:

InChI=1/C24H24N2O5S/c1-17-9-12-20(24(28)31-2)15-22(17)25-23(27)19-13-10-18(11-14-19)16-26(32(3,29)30)21-7-5-4-6-8-21/h4-15H,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.746 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.57853	SlogP: 4.26652	Reactive groups: 0

Topological Properties
Globularity: 0.0490925	Sterimol/B1: 2.22365	Sterimol/B2: 3.98395	Sterimol/B3: 4.06204
Sterimol/B4: 8.73828	Sterimol/L: 19.8606

Surface and Volume Properties
Accessible surface: 721.048	Positive charged surface: 420.427	Negative charged surface: 300.621	Volume: 417.75
Hydrophobic surface: 582.201	Hydrophilic surface: 138.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.