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MMsINC code: MMs02333782

Type: Ionized
Formula: C₁₆H₂₂NO₃S-

SMILES:

S(C(CC)(C(=O)N)c1ccccc1)C(CCCC)C(=O)[O-]

InChI:

InChI=1/C16H23NO3S/c1-3-5-11-13(14(18)19)21-16(4-2,15(17)20)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H2,17,20)(H,18,19)/p-1/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9032 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -4.97357	SlogP: 2.1306	Reactive groups: 0

Topological Properties
Globularity: 0.160931	Sterimol/B1: 2.70773	Sterimol/B2: 4.12489	Sterimol/B3: 4.47321
Sterimol/B4: 7.42694	Sterimol/L: 14.7165

Surface and Volume Properties
Accessible surface: 541.624	Positive charged surface: 326.492	Negative charged surface: 215.132	Volume: 307.125
Hydrophobic surface: 354.856	Hydrophilic surface: 186.768

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

MMs02333781
NCID-ZINC01705150