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MMsINC code: MMs02232895

Type: Ionized
Formula: C₂₀H₃₄NOS+

SMILES:

S(C(CC(=O)C(CCCCC)C[NH+](C)C)c1ccccc1)CC

InChI:

InChI=1/C20H33NOS/c1-5-7-9-14-18(16-21(3)4)19(22)15-20(23-6-2)17-12-10-8-11-13-17/h8,10-13,18,20H,5-7,9,14-16H2,1-4H3/p+1/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6509 kcal/mol

Physical Properties
Molecular Weight: 336.564 g/mol	logS: -4.90887	SlogP: 3.8765	Reactive groups: 1

Topological Properties
Globularity: 0.100934	Sterimol/B1: 2.98794	Sterimol/B2: 3.39205	Sterimol/B3: 4.65139
Sterimol/B4: 10.0456	Sterimol/L: 15.0965

Surface and Volume Properties
Accessible surface: 665.934	Positive charged surface: 505.54	Negative charged surface: 160.394	Volume: 379
Hydrophobic surface: 542.891	Hydrophilic surface: 123.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02232894
NCID-ZINC01573426