MMsINC Database Search


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MMsINC code: MMs00157076

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S-

SMILES:

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

InChI:

InChI=1/C18H20N2O5S/c1-3-20(4-2)26(24,25)14-9-7-8-13(12-14)17(21)19-16-11-6-5-10-15(16)18(22)23/h5-12H,3-4H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3261 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -4.1527	SlogP: 1.3329	Reactive groups: 0

Topological Properties
Globularity: 0.0475172	Sterimol/B1: 2.32217	Sterimol/B2: 2.66351	Sterimol/B3: 5.57062
Sterimol/B4: 6.68165	Sterimol/L: 17.8347

Surface and Volume Properties
Accessible surface: 592.683	Positive charged surface: 312.296	Negative charged surface: 280.387	Volume: 337
Hydrophobic surface: 391.645	Hydrophilic surface: 201.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00157075
ASINEX-ZINC00754795