MMsINC Database Search


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

MMsINC code: MMs01236675

Type: Ionized
Formula: C₁₉H₂₂NO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(18(21)22)13-14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9253 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -5.3281	SlogP: 1.62357	Reactive groups: 0

Topological Properties
Globularity: 0.105371	Sterimol/B1: 3.13996	Sterimol/B2: 4.04584	Sterimol/B3: 4.69174
Sterimol/B4: 5.84885	Sterimol/L: 16.6248

Surface and Volume Properties
Accessible surface: 600.07	Positive charged surface: 324.411	Negative charged surface: 275.659	Volume: 342
Hydrophobic surface: 427.217	Hydrophilic surface: 172.853

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:

MMs01236674
ENAMINE-ZINC00952960