MMsINC Database Search


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MMsINC code: MMs00025166

Type: Ionized
Formula: C₂₁H₁₀NO₅S-

SMILES:

S=C=Nc1cc(C(=O)[O-])c(cc1)C=1c2c(OC3=CC(=O)C=CC=13)cc(O)cc2

InChI:

InChI=1/C21H11NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-9,23H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4689 kcal/mol

Physical Properties
Molecular Weight: 388.379 g/mol	logS: -6.77964	SlogP: 2.52439	Reactive groups: 1

Topological Properties
Globularity: 0.134046	Sterimol/B1: 2.49082	Sterimol/B2: 5.70329	Sterimol/B3: 6.50869
Sterimol/B4: 7.42905	Sterimol/L: 15.6051

Surface and Volume Properties
Accessible surface: 590.565	Positive charged surface: 257.145	Negative charged surface: 330.436	Volume: 334.625
Hydrophobic surface: 305.171	Hydrophilic surface: 285.394

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

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Parent related molecule:

MMs00025165
ALFAAESAR-ZINC04901314