MMsINC Database Search


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MMsINC code: MMs02980941

Type: Neutral
Formula: C₁₇H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NCCC(=O)N1CCC2(OCCO2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C17H24N2O6S/c1-23-14-2-4-15(5-3-14)26(21,22)18-9-6-16(20)19-10-7-17(8-11-19)24-12-13-25-17/h2-5,18H,6-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1659 kcal/mol

Physical Properties
Molecular Weight: 384.453 g/mol	logS: -2.2642	SlogP: 0.7291	Reactive groups: 0

Topological Properties
Globularity: 0.0417762	Sterimol/B1: 2.11992	Sterimol/B2: 3.30768	Sterimol/B3: 4.46418
Sterimol/B4: 8.23591	Sterimol/L: 19.3422

Surface and Volume Properties
Accessible surface: 636.906	Positive charged surface: 458.162	Negative charged surface: 178.744	Volume: 344.25
Hydrophobic surface: 500.673	Hydrophilic surface: 136.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.