MMsINC Database Search


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MMsINC code: MMs02951871

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1C)c1ccc(OCc2ccccc2)cc1)C

InChI:

InChI=1/C24H26N2O4S/c1-19-8-6-7-11-21(19)16-25-24(27)17-26(31(2,28)29)22-12-14-23(15-13-22)30-18-20-9-4-3-5-10-20/h3-15H,16-18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.104 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -5.53111	SlogP: 4.18922	Reactive groups: 0

Topological Properties
Globularity: 0.0436502	Sterimol/B1: 2.7357	Sterimol/B2: 3.48667	Sterimol/B3: 3.96182
Sterimol/B4: 9.84688	Sterimol/L: 21.2487

Surface and Volume Properties
Accessible surface: 751.372	Positive charged surface: 418.589	Negative charged surface: 332.782	Volume: 415.875
Hydrophobic surface: 642.493	Hydrophilic surface: 108.879

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.