MMsINC Database Search


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MMsINC code: MMs01509477

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1ccccc1)=O

InChI:

InChI=1/C17H17NO5S/c19-17(23-15-6-2-1-3-7-15)14-5-4-8-16(13-14)24(20,21)18-9-11-22-12-10-18/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0432 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -3.70398	SlogP: 1.9267	Reactive groups: 0

Topological Properties
Globularity: 0.0487241	Sterimol/B1: 3.07749	Sterimol/B2: 3.53019	Sterimol/B3: 4.34923
Sterimol/B4: 6.9301	Sterimol/L: 17.0898

Surface and Volume Properties
Accessible surface: 579.575	Positive charged surface: 352.679	Negative charged surface: 226.895	Volume: 308.25
Hydrophobic surface: 480.639	Hydrophilic surface: 98.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.