MMsINC Database Search


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MMsINC code: MMs01655154

Type: Neutral
Formula: C₁₉H₁₉NO₆S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C19H19NO6S/c21-14-3-1-13(2-4-14)19(24)26-12-16(22)17-6-5-15(27-17)11-18(23)20-7-9-25-10-8-20/h1-6,21H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3084 kcal/mol

Physical Properties
Molecular Weight: 389.428 g/mol	logS: -3.85659	SlogP: 1.89467	Reactive groups: 0

Topological Properties
Globularity: 0.0290963	Sterimol/B1: 2.39983	Sterimol/B2: 2.96118	Sterimol/B3: 4.31581
Sterimol/B4: 6.94764	Sterimol/L: 21.2577

Surface and Volume Properties
Accessible surface: 655.712	Positive charged surface: 414.356	Negative charged surface: 241.357	Volume: 346.125
Hydrophobic surface: 491.793	Hydrophilic surface: 163.919

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.