MMsINC Database Search


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MMsINC code: MMs00287137

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H18N2O5S/c1-14-6-4-8-16(12-14)22-20(24)15-7-5-9-17(13-15)29(27,28)23-19-11-3-2-10-18(19)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4856 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.72048	SlogP: 2.41162	Reactive groups: 0

Topological Properties
Globularity: 0.0852557	Sterimol/B1: 4.28402	Sterimol/B2: 4.80972	Sterimol/B3: 5.03021
Sterimol/B4: 6.26602	Sterimol/L: 16.3661

Surface and Volume Properties
Accessible surface: 624.138	Positive charged surface: 304.6	Negative charged surface: 319.539	Volume: 362.5
Hydrophobic surface: 454.65	Hydrophilic surface: 169.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00287136
ASINEX-ZINC03154684