MMsINC Database Search


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MMsINC code: MMs03131320

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2c(cc(OCCC)cc2)cc1

InChI:

InChI=1/C17H21NO4S/c1-2-9-22-16-5-3-15-13-17(6-4-14(15)12-16)23(19,20)18-7-10-21-11-8-18/h3-6,12-13H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8324 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.04716	SlogP: 2.6495	Reactive groups: 0

Topological Properties
Globularity: 0.0401526	Sterimol/B1: 2.86854	Sterimol/B2: 3.52603	Sterimol/B3: 4.63269
Sterimol/B4: 5.70058	Sterimol/L: 18.5755

Surface and Volume Properties
Accessible surface: 586.895	Positive charged surface: 387.835	Negative charged surface: 187.131	Volume: 309.25
Hydrophobic surface: 489.612	Hydrophilic surface: 97.283

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.