MMsINC Database Search


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MMsINC code: MMs01462052

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C23H24N2O4S/c1-3-25(19-10-6-5-7-11-19)30(27,28)20-16-14-18(15-17-20)23(26)24-21-12-8-9-13-22(21)29-4-2/h5-17H,3-4H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.991 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.79709	SlogP: 4.5528	Reactive groups: 0

Topological Properties
Globularity: 0.0804932	Sterimol/B1: 3.2393	Sterimol/B2: 4.69045	Sterimol/B3: 4.94897
Sterimol/B4: 7.78098	Sterimol/L: 18.0484

Surface and Volume Properties
Accessible surface: 698.244	Positive charged surface: 397.882	Negative charged surface: 300.362	Volume: 398
Hydrophobic surface: 562.706	Hydrophilic surface: 135.538

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.