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MMsINC code: MMs00216984

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

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

InChI:

InChI=1/C21H18N2O5S/c1-14-7-2-4-11-18(14)23-29(27,28)16-9-6-8-15(13-16)20(24)22-19-12-5-3-10-17(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)=48.1389 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.40703	SlogP: 2.41162	Reactive groups: 0

Topological Properties
Globularity: 0.0853175	Sterimol/B1: 2.54725	Sterimol/B2: 4.00972	Sterimol/B3: 6.10501
Sterimol/B4: 6.41067	Sterimol/L: 16.5898

Surface and Volume Properties
Accessible surface: 631.052	Positive charged surface: 302.449	Negative charged surface: 328.603	Volume: 362.375
Hydrophobic surface: 448.982	Hydrophilic surface: 182.07

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:

MMs00216983
ASINEX-ZINC00912897