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MMsINC code: MMs01341798

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)c1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C19H22N2O5S/c1-26-17-10-5-14(19(22)23)13-18(17)27(24,25)20-15-6-8-16(9-7-15)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8426 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -4.00851	SlogP: 1.8498	Reactive groups: 0

Topological Properties
Globularity: 0.181227	Sterimol/B1: 2.45804	Sterimol/B2: 2.54944	Sterimol/B3: 6.64797
Sterimol/B4: 8.76618	Sterimol/L: 14.7799

Surface and Volume Properties
Accessible surface: 620.093	Positive charged surface: 382.151	Negative charged surface: 237.943	Volume: 352.5
Hydrophobic surface: 442.257	Hydrophilic surface: 177.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01341797
ENAMINE-ZINC03269742