MMsINC Database Search


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MMsINC code: MMs01981095

Type: Ionized
Formula: C₁₉H₂₂NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H23NO4S/c1-3-14(2)15-9-11-17(12-10-15)25(23,24)20-18(13-19(21)22)16-7-5-4-6-8-16/h4-12,14,18,20H,3,13H2,1-2H3,(H,21,22)/p-1/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.7184 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -5.14855	SlogP: 2.4552	Reactive groups: 0

Topological Properties
Globularity: 0.117403	Sterimol/B1: 3.38586	Sterimol/B2: 4.44415	Sterimol/B3: 4.68623
Sterimol/B4: 5.93457	Sterimol/L: 16.9222

Surface and Volume Properties
Accessible surface: 565.359	Positive charged surface: 321.889	Negative charged surface: 243.469	Volume: 341.75
Hydrophobic surface: 379.082	Hydrophilic surface: 186.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01981094
IFLAB-ZINC00940638