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MMsINC code: MMs01619237

Type: Neutral
Formula: C₂₂H₂₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(O)=O)cc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H23NO5S/c1-14-21(22(24)25)19-13-17(9-12-20(19)28-14)23-29(26,27)18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15,23H,2-6H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0548 kcal/mol

Physical Properties
Molecular Weight: 413.494 g/mol	logS: -7.72282	SlogP: 5.28792	Reactive groups: 0

Topological Properties
Globularity: 0.120141	Sterimol/B1: 2.23642	Sterimol/B2: 3.17186	Sterimol/B3: 5.69517
Sterimol/B4: 9.6475	Sterimol/L: 16.3693

Surface and Volume Properties
Accessible surface: 671.212	Positive charged surface: 395.098	Negative charged surface: 270.632	Volume: 376.125
Hydrophobic surface: 489.567	Hydrophilic surface: 181.645

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01619238
ENAMINE-ZINC05516147