MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01484786

Type: Neutral
Formula: C₂₃H₂₇NO₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCc1cc(ccc1OCC)C(=O)C)=O

InChI:

InChI=1/C23H27NO6S/c1-3-29-22-12-9-19(17(2)25)15-20(22)16-30-23(26)18-7-10-21(11-8-18)31(27,28)24-13-5-4-6-14-24/h7-12,15H,3-6,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0684 kcal/mol

Physical Properties
Molecular Weight: 445.536 g/mol	logS: -4.89208	SlogP: 4.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0336414	Sterimol/B1: 2.01621	Sterimol/B2: 3.21822	Sterimol/B3: 4.87644
Sterimol/B4: 10.312	Sterimol/L: 20.4123

Surface and Volume Properties
Accessible surface: 740.686	Positive charged surface: 461.067	Negative charged surface: 279.619	Volume: 412.625
Hydrophobic surface: 582.363	Hydrophilic surface: 158.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.