MMsINC Database Search


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MMsINC code: MMs02524810

Type: Ionized
Formula: C₁₉H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCOCC1)c1c2c(cccc2)c(OCCC)cc1

InChI:

InChI=1/C19H26N2O4S/c1-2-13-25-18-7-8-19(17-6-4-3-5-16(17)18)26(22,23)20-9-10-21-11-14-24-15-12-21/h3-8,20H,2,9-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0977 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -3.84508	SlogP: 0.822	Reactive groups: 0

Topological Properties
Globularity: 0.137244	Sterimol/B1: 2.35409	Sterimol/B2: 4.64915	Sterimol/B3: 5.34086
Sterimol/B4: 9.18596	Sterimol/L: 16.7223

Surface and Volume Properties
Accessible surface: 663.068	Positive charged surface: 463.965	Negative charged surface: 191.544	Volume: 365.375
Hydrophobic surface: 523.476	Hydrophilic surface: 139.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02524809
NIH-ZINC02887236