MMsINC Database Search


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MMsINC code: MMs01486702

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C21H19NO5S/c23-21(27-19-9-8-16-4-1-2-5-17(16)14-19)18-6-3-7-20(15-18)28(24,25)22-10-12-26-13-11-22/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.356 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -5.58186	SlogP: 3.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0386472	Sterimol/B1: 3.58055	Sterimol/B2: 3.88604	Sterimol/B3: 4.0026
Sterimol/B4: 6.76103	Sterimol/L: 19.4669

Surface and Volume Properties
Accessible surface: 647.443	Positive charged surface: 379.631	Negative charged surface: 256.601	Volume: 356.25
Hydrophobic surface: 548.456	Hydrophilic surface: 98.987

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.