MMsINC Database Search


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MMsINC code: MMs01456241

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C24H24N2O5S/c1-2-26(21-13-7-4-8-14-21)32(29,30)22-15-9-12-20(16-22)24(28)31-18-23(27)25-17-19-10-5-3-6-11-19/h3-16H,2,17-18H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.659 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.77171	SlogP: 3.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0419544	Sterimol/B1: 2.49843	Sterimol/B2: 3.37214	Sterimol/B3: 5.31757
Sterimol/B4: 7.44763	Sterimol/L: 23.2262

Surface and Volume Properties
Accessible surface: 743.212	Positive charged surface: 416.09	Negative charged surface: 327.122	Volume: 420.625
Hydrophobic surface: 577.427	Hydrophilic surface: 165.785

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.