MMsINC Database Search


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MMsINC code: MMs00286502

Type: Neutral
Formula: C₁₆H₁₆O₈S₂

SMILES:

S(=O)(=O)(CCC(O)=O)c1c2c(ccc1)c(S(=O)(=O)CCC(O)=O)ccc2

InChI:

InChI=1/C16H16O8S2/c17-15(18)7-9-25(21,22)13-5-1-3-11-12(13)4-2-6-14(11)26(23,24)10-8-16(19)20/h1-6H,7-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5297 kcal/mol

Physical Properties
Molecular Weight: 400.428 g/mol	logS: -3.29966	SlogP: 1.3366	Reactive groups: 0

Topological Properties
Globularity: 0.142979	Sterimol/B1: 2.45521	Sterimol/B2: 2.88843	Sterimol/B3: 5.54593
Sterimol/B4: 7.31215	Sterimol/L: 17.1551

Surface and Volume Properties
Accessible surface: 586.171	Positive charged surface: 279.866	Negative charged surface: 297.363	Volume: 319
Hydrophobic surface: 283.343	Hydrophilic surface: 302.828

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00286503
ASINEX-ZINC03130004