MMsINC Database Search


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MMsINC code: MMs00220968

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C19H24N2O5S2/c1-26-19-8-4-3-7-16(19)15-20-27(22,23)17-9-11-18(12-10-17)28(24,25)21-13-5-2-6-14-21/h3-4,7-12,20H,2,5-6,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4681 kcal/mol

Physical Properties
Molecular Weight: 424.542 g/mol	logS: -3.70885	SlogP: 2.6147	Reactive groups: 0

Topological Properties
Globularity: 0.0569333	Sterimol/B1: 2.12138	Sterimol/B2: 3.79316	Sterimol/B3: 5.30255
Sterimol/B4: 7.90086	Sterimol/L: 19.8833

Surface and Volume Properties
Accessible surface: 670.813	Positive charged surface: 418.242	Negative charged surface: 252.571	Volume: 372.625
Hydrophobic surface: 532.628	Hydrophilic surface: 138.185

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.