MMsINC Database Search


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MMsINC code: MMs00539227

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H24N2O5S/c1-4-27-20(24)13-19(16-7-5-14(2)6-8-16)22-28(25,26)18-11-9-17(10-12-18)21-15(3)23/h5-12,19,22H,4,13H2,1-3H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2152 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.29143	SlogP: 3.02172	Reactive groups: 1

Topological Properties
Globularity: 0.178118	Sterimol/B1: 2.46323	Sterimol/B2: 2.77639	Sterimol/B3: 7.22982
Sterimol/B4: 10.1255	Sterimol/L: 18.2198

Surface and Volume Properties
Accessible surface: 689.027	Positive charged surface: 420.201	Negative charged surface: 268.826	Volume: 371.875
Hydrophobic surface: 519.532	Hydrophilic surface: 169.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.