MMsINC Database Search


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

MMsINC code: MMs03219290

Type: Ionized
Formula: C₁₄H₁₆NO₄S-

SMILES:

S(C(=O)C)CC(Cc1ccccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C14H17NO4S/c1-10(16)20-9-12(14(19)15-8-13(17)18)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,19)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0374 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.9918	SlogP: -0.00893	Reactive groups: 0

Topological Properties
Globularity: 0.126791	Sterimol/B1: 2.38821	Sterimol/B2: 3.76271	Sterimol/B3: 3.915
Sterimol/B4: 8.69694	Sterimol/L: 14.9999

Surface and Volume Properties
Accessible surface: 537.624	Positive charged surface: 293.355	Negative charged surface: 244.27	Volume: 273.875
Hydrophobic surface: 355.267	Hydrophilic surface: 182.357

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

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:

MMs03219289
PUBCHEM-ZINC05166978