MMsINC Database Search


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

MMsINC code: MMs01092678

Type: Neutral
Formula: C₂₄H₂₈O₈S₂

SMILES:

S(Oc1ccccc1)(=O)(=O)CCC1(CCS(Oc2ccccc2)(=O)=O)C(=O)CC(CC1=O)
(C)C

InChI:

InChI=1/C24H28O8S2/c1-23(2)17-21(25)24(22(26)18-23,13-15-33(27,28)31-19-9-5-3-6-10-19)14-16-34(29,30)32-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.509 kcal/mol

Physical Properties
Molecular Weight: 508.612 g/mol	logS: -5.56833	SlogP: 3.5288	Reactive groups: 1

Topological Properties
Globularity: 0.084928	Sterimol/B1: 3.01435	Sterimol/B2: 4.20012	Sterimol/B3: 4.57418
Sterimol/B4: 9.13856	Sterimol/L: 17.1993

Surface and Volume Properties
Accessible surface: 708.915	Positive charged surface: 351.05	Negative charged surface: 357.865	Volume: 443.625
Hydrophobic surface: 506.715	Hydrophilic surface: 202.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.