MMsINC Database Search


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MMsINC code: MMs01593274

Type: Ionized
Formula: C₁₃H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(NCCC[NH+](C)C)c1cc(OC)ccc1OC

InChI:

InChI=1/C13H22N2O4S/c1-15(2)9-5-8-14-20(16,17)13-10-11(18-3)6-7-12(13)19-4/h6-7,10,14H,5,8-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0468 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -1.39889	SlogP: -0.4833	Reactive groups: 0

Topological Properties
Globularity: 0.109282	Sterimol/B1: 2.75954	Sterimol/B2: 3.25943	Sterimol/B3: 5.58522
Sterimol/B4: 7.50094	Sterimol/L: 16.2386

Surface and Volume Properties
Accessible surface: 563.263	Positive charged surface: 450.738	Negative charged surface: 112.525	Volume: 291.125
Hydrophobic surface: 414.416	Hydrophilic surface: 148.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01593273
ENAMINE-ZINC05156572