MMsINC Database Search


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MMsINC code: MMs01547345

Type: Neutral
Formula: C₂₂H₂₃NO₅S

SMILES:

S(CC(=O)N1CCCC1)c1ccccc1C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C22H23NO5S/c1-27-21(25)17-10-8-16(9-11-17)14-28-22(26)18-6-2-3-7-19(18)29-15-20(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.491 kcal/mol

Physical Properties
Molecular Weight: 413.494 g/mol	logS: -5.5566	SlogP: 3.8111	Reactive groups: 0

Topological Properties
Globularity: 0.0214277	Sterimol/B1: 2.61493	Sterimol/B2: 4.12811	Sterimol/B3: 4.66672
Sterimol/B4: 5.95387	Sterimol/L: 23.3464

Surface and Volume Properties
Accessible surface: 724.055	Positive charged surface: 483.587	Negative charged surface: 240.469	Volume: 387
Hydrophobic surface: 592.513	Hydrophilic surface: 131.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.