MMsINC Database Search


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MMsINC code: MMs03476879

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(NCC(OC(C(=O)c1ccc(cc1)CC)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO5S/c1-4-16-7-9-17(10-8-16)20(23)15(3)26-19(22)13-21-27(24,25)18-11-5-14(2)6-12-18/h5-12,15,21H,4,13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7274 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -5.52055	SlogP: 2.65029	Reactive groups: 1

Topological Properties
Globularity: 0.0417582	Sterimol/B1: 3.55585	Sterimol/B2: 4.4034	Sterimol/B3: 4.66508
Sterimol/B4: 5.23569	Sterimol/L: 21.8546

Surface and Volume Properties
Accessible surface: 679.673	Positive charged surface: 380.703	Negative charged surface: 298.97	Volume: 365.75
Hydrophobic surface: 482.982	Hydrophilic surface: 196.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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.