MMsINC Database Search


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

MMsINC code: MMs02522038

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H17NO4S/c1-12-2-7-14(8-3-12)17-22(20,21)15-9-4-13(5-10-15)6-11-16(18)19/h2-5,7-10,17H,6,11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1233 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.69388	SlogP: 1.47829	Reactive groups: 0

Topological Properties
Globularity: 0.123828	Sterimol/B1: 2.13658	Sterimol/B2: 3.72131	Sterimol/B3: 3.89757
Sterimol/B4: 9.02623	Sterimol/L: 15.0873

Surface and Volume Properties
Accessible surface: 539.227	Positive charged surface: 284.521	Negative charged surface: 254.706	Volume: 292.375
Hydrophobic surface: 357.665	Hydrophilic surface: 181.562

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

MMs02522037
NIH-ZINC00613664