MMsINC Database Search


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

MMsINC code: MMs00173799

Type: Tautomer
Formula: C₁₉H₁₇NO₅S

SMILES:

s1cccc1C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H17NO5S/c1-3-25-19(24)12-6-8-13(9-7-12)20-16(14-5-4-10-26-14)15(11(2)21)17(22)18(20)23/h4-10,16,21H,3H2,1-2H3/b15-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.387 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -4.44153	SlogP: 3.5093	Reactive groups: 1

Topological Properties
Globularity: 0.0595202	Sterimol/B1: 2.93031	Sterimol/B2: 4.02641	Sterimol/B3: 5.31851
Sterimol/B4: 6.86489	Sterimol/L: 17.5027

Surface and Volume Properties
Accessible surface: 595.482	Positive charged surface: 326.371	Negative charged surface: 269.112	Volume: 332
Hydrophobic surface: 414.63	Hydrophilic surface: 180.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00173796
ASINEX-ZINC00808056