MMsINC Database Search


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MMsINC code: MMs02739789

Type: Neutral
Formula: C₁₈H₂₀O₆S₂

SMILES:

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

InChI:

InChI=1/C18H20O6S2/c1-13(19)9-11-25(21,22)17-7-3-6-16-15(17)5-4-8-18(16)26(23,24)12-10-14(2)20/h3-8H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8065 kcal/mol

Physical Properties
Molecular Weight: 396.484 g/mol	logS: -3.9854	SlogP: 2.3454	Reactive groups: 1

Topological Properties
Globularity: 0.121535	Sterimol/B1: 2.43491	Sterimol/B2: 4.04259	Sterimol/B3: 5.64908
Sterimol/B4: 6.25031	Sterimol/L: 18.0517

Surface and Volume Properties
Accessible surface: 621.758	Positive charged surface: 310.13	Negative charged surface: 303.209	Volume: 341.375
Hydrophobic surface: 441.396	Hydrophilic surface: 180.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.