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MMsINC code: MMs00907221

Type: Ionized
Formula: C₁₈H₂₈N₃O₂S+

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NCCC[NH+](CCCC)CC

InChI:

InChI=1/C18H27N3O2S/c1-3-5-10-21(4-2)11-6-9-19-18(23)14-7-8-16-15(12-14)20-17(22)13-24-16/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,19,23)(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1131 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -4.35002	SlogP: 1.5556	Reactive groups: 0

Topological Properties
Globularity: 0.0576962	Sterimol/B1: 2.49654	Sterimol/B2: 3.5348	Sterimol/B3: 4.21235
Sterimol/B4: 8.80733	Sterimol/L: 18.3484

Surface and Volume Properties
Accessible surface: 671.808	Positive charged surface: 468.913	Negative charged surface: 202.895	Volume: 355.75
Hydrophobic surface: 458.302	Hydrophilic surface: 213.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00907220
CHEMDIV-ZINC03042901