MMsINC Database Search


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MMsINC code: MMs01326778

Type: Neutral
Formula: C₂₀H₃₀N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(OCC(=O)N2C(CCCC2C)C)=O)c(O)cc1

InChI:

InChI=1/C20H30N2O6S/c1-5-21(6-2)29(26,27)16-10-11-18(23)17(12-16)20(25)28-13-19(24)22-14(3)8-7-9-15(22)4/h10-12,14-15,23H,5-9,13H2,1-4H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.551 kcal/mol

Physical Properties
Molecular Weight: 426.534 g/mol	logS: -3.44779	SlogP: 2.369	Reactive groups: 0

Topological Properties
Globularity: 0.04053	Sterimol/B1: 2.25267	Sterimol/B2: 3.64313	Sterimol/B3: 5.50111
Sterimol/B4: 8.06138	Sterimol/L: 18.7337

Surface and Volume Properties
Accessible surface: 683.785	Positive charged surface: 459.095	Negative charged surface: 224.69	Volume: 392.375
Hydrophobic surface: 467.993	Hydrophilic surface: 215.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.