MMsINC Database Search


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MMsINC code: MMs02648771

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C17H19NO3S/c19-22(20,18-13-5-2-6-14-18)17-11-9-16(10-12-17)21-15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4734 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.8353	SlogP: 3.6535	Reactive groups: 0

Topological Properties
Globularity: 0.0620571	Sterimol/B1: 3.22266	Sterimol/B2: 3.61197	Sterimol/B3: 3.64489
Sterimol/B4: 4.68472	Sterimol/L: 17.5233

Surface and Volume Properties
Accessible surface: 547.4	Positive charged surface: 334.443	Negative charged surface: 212.957	Volume: 298.375
Hydrophobic surface: 494.42	Hydrophilic surface: 52.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.