MMsINC Database Search


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MMsINC code: MMs00147524

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C19H20N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(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)=24.6646 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.25243	SlogP: 1.477	Reactive groups: 0

Topological Properties
Globularity: 0.0653035	Sterimol/B1: 2.50766	Sterimol/B2: 3.37748	Sterimol/B3: 5.44353
Sterimol/B4: 6.4362	Sterimol/L: 17.9216

Surface and Volume Properties
Accessible surface: 605.805	Positive charged surface: 332.307	Negative charged surface: 273.498	Volume: 345
Hydrophobic surface: 444.764	Hydrophilic surface: 161.041

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:

MMs00147523
ASINEX-ZINC00670691