MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02362436

Type: Ionized
Formula: C₁₄H₁₈NO₃S-

SMILES:

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

InChI:

InChI=1/C14H19NO3S/c1-3-11(12(16)17)19-14(4-2,13(15)18)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17)/p-1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0138 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -3.94313	SlogP: 1.3504	Reactive groups: 0

Topological Properties
Globularity: 0.202783	Sterimol/B1: 2.32664	Sterimol/B2: 2.81736	Sterimol/B3: 5.03901
Sterimol/B4: 6.92454	Sterimol/L: 12.9103

Surface and Volume Properties
Accessible surface: 483.853	Positive charged surface: 275.073	Negative charged surface: 208.78	Volume: 270.75
Hydrophobic surface: 306.46	Hydrophilic surface: 177.393

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:

MMs02362435
NCID-ZINC01751948