MMsINC Database Search


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

MMsINC code: MMs00163911

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H22N2O5S/c1-4-21(5-2)27(25,26)17-12-15(7-6-13(17)3)18(22)20-16-10-8-14(9-11-16)19(23)24/h6-12H,4-5H2,1-3H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1383 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -4.31317	SlogP: 1.64132	Reactive groups: 0

Topological Properties
Globularity: 0.0808197	Sterimol/B1: 2.46387	Sterimol/B2: 3.64822	Sterimol/B3: 6.19769
Sterimol/B4: 7.50862	Sterimol/L: 17.1644

Surface and Volume Properties
Accessible surface: 633.936	Positive charged surface: 338.065	Negative charged surface: 295.871	Volume: 358.25
Hydrophobic surface: 426.079	Hydrophilic surface: 207.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00163910
ASINEX-ZINC00786384