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MMsINC code: MMs02719613

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-14-6-8-16(9-7-14)28(26,27)22-12-10-15(11-13-22)19(23)21-18-5-3-2-4-17(18)20(24)25/h2-9,15H,10-13H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1241 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.04705	SlogP: 2.73262	Reactive groups: 0

Topological Properties
Globularity: 0.100615	Sterimol/B1: 1.969	Sterimol/B2: 3.50117	Sterimol/B3: 4.6393
Sterimol/B4: 8.50763	Sterimol/L: 16.0349

Surface and Volume Properties
Accessible surface: 641.393	Positive charged surface: 381.601	Negative charged surface: 259.792	Volume: 359.375
Hydrophobic surface: 474.671	Hydrophilic surface: 166.722

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02719614
PUBCHEM-ZINC00645235