MMsINC Database Search


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MMsINC code: MMs00224762

Type: Neutral
Formula: C₁₉H₂₄N₂O₆S₂

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(S(=O)(=O)NCCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C19H24N2O6S2/c1-3-21(4-2)29(24,25)17-8-6-16(7-9-17)28(22,23)20-12-11-15-5-10-18-19(13-15)27-14-26-18/h5-10,13,20H,3-4,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4269 kcal/mol

Physical Properties
Molecular Weight: 440.541 g/mol	logS: -3.57531	SlogP: 1.96677	Reactive groups: 0

Topological Properties
Globularity: 0.0799462	Sterimol/B1: 2.51071	Sterimol/B2: 5.67707	Sterimol/B3: 6.3316
Sterimol/B4: 6.58024	Sterimol/L: 18.5934

Surface and Volume Properties
Accessible surface: 692.089	Positive charged surface: 409.938	Negative charged surface: 282.15	Volume: 385
Hydrophobic surface: 458.842	Hydrophilic surface: 233.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.