MMsINC Database Search


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MMsINC code: MMs02689208

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S(=O)(=O)(NCc1ccccc1OC)c1ccc(OCC)cc1

InChI:

InChI=1/C16H19NO4S/c1-3-21-14-8-10-15(11-9-14)22(18,19)17-12-13-6-4-5-7-16(13)20-2/h4-11,17H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5833 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -3.41873	SlogP: 2.8388	Reactive groups: 0

Topological Properties
Globularity: 0.107172	Sterimol/B1: 2.48543	Sterimol/B2: 3.58208	Sterimol/B3: 5.42846
Sterimol/B4: 6.72476	Sterimol/L: 16.8696

Surface and Volume Properties
Accessible surface: 582.161	Positive charged surface: 363.85	Negative charged surface: 218.312	Volume: 298.625
Hydrophobic surface: 467.1	Hydrophilic surface: 115.061

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.