MMsINC Database Search


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MMsINC code: MMs00177684

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cc2OCOc2cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O6S/c1-20(27(22,23)15-6-4-14(24-2)5-7-15)11-18(21)19-10-13-3-8-16-17(9-13)26-12-25-16/h3-9H,10-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5327 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -3.24439	SlogP: 1.6272	Reactive groups: 0

Topological Properties
Globularity: 0.0397124	Sterimol/B1: 2.16894	Sterimol/B2: 3.34519	Sterimol/B3: 4.56774
Sterimol/B4: 7.74043	Sterimol/L: 20.2335

Surface and Volume Properties
Accessible surface: 649.365	Positive charged surface: 438.784	Negative charged surface: 210.58	Volume: 346
Hydrophobic surface: 485.619	Hydrophilic surface: 163.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.