MMsINC Database Search


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MMsINC code: MMs00235191

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C19H24N2O5S2/c1-26-19-9-5-2-6-15(19)14-20-27(22,23)17-10-12-18(13-11-17)28(24,25)21-16-7-3-4-8-16/h2,5-6,9-13,16,20-21H,3-4,7-8,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.707 kcal/mol

Physical Properties
Molecular Weight: 424.542 g/mol	logS: -3.83504	SlogP: 2.661	Reactive groups: 0

Topological Properties
Globularity: 0.0581623	Sterimol/B1: 2.19824	Sterimol/B2: 3.8285	Sterimol/B3: 4.82565
Sterimol/B4: 7.6809	Sterimol/L: 19.5447

Surface and Volume Properties
Accessible surface: 682.793	Positive charged surface: 415.497	Negative charged surface: 267.296	Volume: 376.625
Hydrophobic surface: 524.629	Hydrophilic surface: 158.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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.