MMsINC Database Search


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MMsINC code: MMs02521194

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C16H17NO4S/c18-22(19,17-10-12-20-13-11-17)16-8-6-15(7-9-16)21-14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5428 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.37263	SlogP: 2.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0634229	Sterimol/B1: 3.18675	Sterimol/B2: 3.61135	Sterimol/B3: 3.64124
Sterimol/B4: 4.70281	Sterimol/L: 16.6435

Surface and Volume Properties
Accessible surface: 534.338	Positive charged surface: 333.531	Negative charged surface: 200.807	Volume: 287.625
Hydrophobic surface: 468.033	Hydrophilic surface: 66.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.