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MMsINC code: MMs01037726

Type: Ionized
Formula: C₁₈H₂₉N₂O₄S+

SMILES:

S(=O)(=O)(N1CCC([NH+]2CCCCC2)CC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-23-17-7-6-16(14-18(17)24-2)25(21,22)20-12-8-15(9-13-20)19-10-4-3-5-11-19/h6-7,14-15H,3-5,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.243 kcal/mol

Physical Properties
Molecular Weight: 369.506 g/mol	logS: -2.57923	SlogP: 0.9257	Reactive groups: 0

Topological Properties
Globularity: 0.362672	Sterimol/B1: 2.5349	Sterimol/B2: 2.61747	Sterimol/B3: 6.92776
Sterimol/B4: 9.2072	Sterimol/L: 12.3578

Surface and Volume Properties
Accessible surface: 601.39	Positive charged surface: 479.949	Negative charged surface: 121.441	Volume: 357.5
Hydrophobic surface: 514.233	Hydrophilic surface: 87.157

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01037725
CHEMDIV-ZINC06810076