MMsINC Database Search


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MMsINC code: MMs01455274

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)c2cccc(C)c2O)cc1

InChI:

InChI=1/C20H24N2O6S/c1-4-22(5-2)29(26,27)16-11-9-15(10-12-16)21-18(23)13-28-20(25)17-8-6-7-14(3)19(17)24/h6-12,24H,4-5,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8382 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.12954	SlogP: 2.52662	Reactive groups: 0

Topological Properties
Globularity: 0.0258701	Sterimol/B1: 2.55973	Sterimol/B2: 2.66723	Sterimol/B3: 5.13556
Sterimol/B4: 6.46972	Sterimol/L: 21.4833

Surface and Volume Properties
Accessible surface: 698.582	Positive charged surface: 426.732	Negative charged surface: 271.849	Volume: 384.125
Hydrophobic surface: 488.389	Hydrophilic surface: 210.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.