MMsINC Database Search


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MMsINC code: MMs00343185

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(OCC(=O)NCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C20H24N2O6S/c1-20(2,3)22-29(24,25)16-7-5-15(6-8-16)26-12-19(23)21-11-14-4-9-17-18(10-14)28-13-27-17/h4-10,22H,11-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0756 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.15044	SlogP: 2.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0478037	Sterimol/B1: 2.45022	Sterimol/B2: 3.57117	Sterimol/B3: 4.66784
Sterimol/B4: 7.13952	Sterimol/L: 21.226

Surface and Volume Properties
Accessible surface: 691.019	Positive charged surface: 437.438	Negative charged surface: 253.581	Volume: 376.75
Hydrophobic surface: 454.619	Hydrophilic surface: 236.4

Pharmacophoric Properties
Hydrogen bond donors: 2	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.