MMsINC Database Search


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MMsINC code: MMs00249815

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O6S2/c1-16-3-5-17(6-4-16)29(23,24)21-9-2-10-22(12-11-21)30(25,26)18-7-8-19-20(15-18)28-14-13-27-19/h3-8,15H,2,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4521 kcal/mol

Physical Properties
Molecular Weight: 452.552 g/mol	logS: -4.08047	SlogP: 1.85152	Reactive groups: 0

Topological Properties
Globularity: 0.178981	Sterimol/B1: 4.37146	Sterimol/B2: 4.61306	Sterimol/B3: 5.06301
Sterimol/B4: 7.4185	Sterimol/L: 15.044

Surface and Volume Properties
Accessible surface: 625.072	Positive charged surface: 416.952	Negative charged surface: 208.12	Volume: 389.5
Hydrophobic surface: 531.744	Hydrophilic surface: 93.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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.