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MMsINC code: MMs00415736

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)c1ccc(cc1)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H21NO5S/c1-14-5-7-15(8-6-14)19(22)16-9-11-21(12-10-16)27(25,26)18-4-2-3-17(13-18)20(23)24/h2-8,13,16H,9-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5121 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -4.14987	SlogP: 2.97682	Reactive groups: 0

Topological Properties
Globularity: 0.0767224	Sterimol/B1: 2.3482	Sterimol/B2: 3.77165	Sterimol/B3: 5.11017
Sterimol/B4: 6.36549	Sterimol/L: 18.9539

Surface and Volume Properties
Accessible surface: 626.819	Positive charged surface: 351.452	Negative charged surface: 275.367	Volume: 351.5
Hydrophobic surface: 450.994	Hydrophilic surface: 175.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00415737
ASINEX-ZINC04966921