MMsINC Database Search


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MMsINC code: MMs00862019

Type: Neutral
Formula: C₂₄H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C24H26N2O5S/c1-4-31-21-12-14-23(15-13-21)32(28,29)26(20-10-8-18(2)9-11-20)17-24(27)25-19-6-5-7-22(16-19)30-3/h5-16H,4,17H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.388 kcal/mol

Physical Properties
Molecular Weight: 454.547 g/mol	logS: -6.02062	SlogP: 4.23632	Reactive groups: 0

Topological Properties
Globularity: 0.0484943	Sterimol/B1: 2.52264	Sterimol/B2: 2.98581	Sterimol/B3: 5.21535
Sterimol/B4: 11.4302	Sterimol/L: 20.4461

Surface and Volume Properties
Accessible surface: 761.707	Positive charged surface: 484.013	Negative charged surface: 277.695	Volume: 425.625
Hydrophobic surface: 639.216	Hydrophilic surface: 122.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.