MMsINC Database Search


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MMsINC code: MMs00181857

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

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

InChI:

InChI=1/C21H18N2O5S/c1-14-6-2-3-11-19(14)23-29(27,28)18-10-5-7-15(13-18)20(24)22-17-9-4-8-16(12-17)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)=62.7385 kcal/mol

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

Topological Properties
Globularity: 0.193867	Sterimol/B1: 2.63572	Sterimol/B2: 4.34134	Sterimol/B3: 6.01226
Sterimol/B4: 6.66076	Sterimol/L: 15.7505

Surface and Volume Properties
Accessible surface: 636.935	Positive charged surface: 297.293	Negative charged surface: 339.642	Volume: 362.875
Hydrophobic surface: 431.296	Hydrophilic surface: 205.639

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:

MMs00181856
ASINEX-ZINC00823267