MMsINC Database Search


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MMsINC code: MMs00627585

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

S=C(N1CCOCC1)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C17H17NO2S/c21-17(18-9-11-19-12-10-18)14-5-4-8-16(13-14)20-15-6-2-1-3-7-15/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.326 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.97111	SlogP: 3.4866	Reactive groups: 0

Topological Properties
Globularity: 0.127882	Sterimol/B1: 2.33313	Sterimol/B2: 3.56055	Sterimol/B3: 5.78489
Sterimol/B4: 6.67722	Sterimol/L: 15.0187

Surface and Volume Properties
Accessible surface: 531.577	Positive charged surface: 325.225	Negative charged surface: 206.351	Volume: 289.375
Hydrophobic surface: 457.61	Hydrophilic surface: 73.967

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.