MMsINC Database Search


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

MMsINC code: MMs00198707

Type: Ionized
Formula: C₁₇H₁₈NO₆S-

SMILES:

S(=O)(=O)(NCC(O)COc1ccc(cc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H19NO6S/c1-12-6-8-14(9-7-12)24-11-13(19)10-18-25(22,23)16-5-3-2-4-15(16)17(20)21/h2-9,13,18-19H,10-11H2,1H3,(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1434 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -3.56881	SlogP: 0.07672	Reactive groups: 0

Topological Properties
Globularity: 0.0801343	Sterimol/B1: 3.68737	Sterimol/B2: 4.46983	Sterimol/B3: 4.73451
Sterimol/B4: 5.70758	Sterimol/L: 17.0556

Surface and Volume Properties
Accessible surface: 607.536	Positive charged surface: 309.972	Negative charged surface: 297.564	Volume: 320.5
Hydrophobic surface: 433.512	Hydrophilic surface: 174.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00198706
ASINEX-ZINC00864273