MMsINC Database Search


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MMsINC code: MMs00094324

Type: Ionized
Formula: C₁₆H₁₀NO₄S-

SMILES:

s1c2cc(ccc2nc1-c1ccc(OC(=O)C)cc1)C(=O)[O-]

InChI:

InChI=1/C16H11NO4S/c1-9(18)21-12-5-2-10(3-6-12)15-17-13-7-4-11(16(19)20)8-14(13)22-15/h2-8H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9554 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -5.33902	SlogP: 2.2521	Reactive groups: 0

Topological Properties
Globularity: 0.011239	Sterimol/B1: 2.98942	Sterimol/B2: 3.11154	Sterimol/B3: 3.7977
Sterimol/B4: 4.11765	Sterimol/L: 18.7263

Surface and Volume Properties
Accessible surface: 533.703	Positive charged surface: 247.315	Negative charged surface: 286.388	Volume: 272.375
Hydrophobic surface: 373.266	Hydrophilic surface: 160.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00094323
ASINEX-ZINC00226033