MMsINC Database Search


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MMsINC code: MMs03615332

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(NCCc1ccc(OCC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H21NO4S/c1-3-22-16-6-4-14(5-7-16)12-13-18-23(19,20)17-10-8-15(21-2)9-11-17/h4-11,18H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3239 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.4802	SlogP: 2.61487	Reactive groups: 0

Topological Properties
Globularity: 0.0639935	Sterimol/B1: 3.60882	Sterimol/B2: 3.70404	Sterimol/B3: 4.1193
Sterimol/B4: 7.50494	Sterimol/L: 16.32

Surface and Volume Properties
Accessible surface: 614.287	Positive charged surface: 390.265	Negative charged surface: 224.022	Volume: 316.875
Hydrophobic surface: 490.58	Hydrophilic surface: 123.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.