MMsINC Database Search


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MMsINC code: MMs00993315

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c16-14(17)11-7-9-13(10-8-11)20(18,19)15-12-5-3-1-2-4-6-12/h7-10,12,15H,1-6H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.35 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -3.43907	SlogP: 1.0512	Reactive groups: 0

Topological Properties
Globularity: 0.139365	Sterimol/B1: 2.3961	Sterimol/B2: 4.32275	Sterimol/B3: 4.73974
Sterimol/B4: 5.44905	Sterimol/L: 13.8859

Surface and Volume Properties
Accessible surface: 496.721	Positive charged surface: 283.167	Negative charged surface: 213.553	Volume: 269
Hydrophobic surface: 325.903	Hydrophilic surface: 170.818

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:

MMs00993314
CHEMDIV-ZINC05152252