MMsINC Database Search


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MMsINC code: MMs01333561

Type: Neutral
Formula: C₂₀H₃₀N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(OCC(=O)N(C)C2CCCCC2)=O)c(O)cc1

InChI:

InChI=1/C20H30N2O6S/c1-4-22(5-2)29(26,27)16-11-12-18(23)17(13-16)20(25)28-14-19(24)21(3)15-9-7-6-8-10-15/h11-13,15,23H,4-10,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0856 kcal/mol

Physical Properties
Molecular Weight: 426.534 g/mol	logS: -3.51036	SlogP: 2.3706	Reactive groups: 0

Topological Properties
Globularity: 0.0494874	Sterimol/B1: 2.23472	Sterimol/B2: 3.46775	Sterimol/B3: 5.54874
Sterimol/B4: 8.24147	Sterimol/L: 18.7629

Surface and Volume Properties
Accessible surface: 700.19	Positive charged surface: 482.303	Negative charged surface: 217.888	Volume: 396.375
Hydrophobic surface: 503.111	Hydrophilic surface: 197.079

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.