MMsINC Database Search


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MMsINC code: MMs00896046

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(OC)cc1OC)CC

InChI:

InChI=1/C17H26N2O5S/c1-4-25(21,22)19-9-7-13(8-10-19)17(20)18-12-14-5-6-15(23-2)11-16(14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0863 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.15188	SlogP: 1.6481	Reactive groups: 0

Topological Properties
Globularity: 0.0653227	Sterimol/B1: 3.41249	Sterimol/B2: 3.61776	Sterimol/B3: 4.4718
Sterimol/B4: 6.23069	Sterimol/L: 19.1183

Surface and Volume Properties
Accessible surface: 635.014	Positive charged surface: 469.467	Negative charged surface: 165.547	Volume: 342.875
Hydrophobic surface: 499.926	Hydrophilic surface: 135.088

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.