MMsINC Database Search


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MMsINC code: MMs00362968

Type: Ionized
Formula: C₁₄H₉NO₅S-2

SMILES:

s1cccc1CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H11NO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6H,7H2,(H,15,16)(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1273 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -3.68271	SlogP: -0.34373	Reactive groups: 0

Topological Properties
Globularity: 0.0973933	Sterimol/B1: 2.4619	Sterimol/B2: 5.34609	Sterimol/B3: 5.42064
Sterimol/B4: 5.42451	Sterimol/L: 13.6866

Surface and Volume Properties
Accessible surface: 507.839	Positive charged surface: 197.303	Negative charged surface: 310.536	Volume: 256.25
Hydrophobic surface: 290.801	Hydrophilic surface: 217.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00362967
ASINEX-ZINC04713486