MMsINC Database Search


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MMsINC code: MMs01437725

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)C)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H19NO6S/c1-3-24-14-8-10-15(11-9-14)26(22,23)19-17-7-5-4-6-16(17)18(21)25-12-13(2)20/h4-11,19H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7687 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -4.14475	SlogP: 2.6319	Reactive groups: 1

Topological Properties
Globularity: 0.189858	Sterimol/B1: 2.37737	Sterimol/B2: 4.1932	Sterimol/B3: 6.48396
Sterimol/B4: 8.40013	Sterimol/L: 16.5525

Surface and Volume Properties
Accessible surface: 628.269	Positive charged surface: 367.79	Negative charged surface: 260.48	Volume: 334.625
Hydrophobic surface: 460.198	Hydrophilic surface: 168.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.