MMsINC Database Search


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MMsINC code: MMs03049706

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

s1cccc1C1NCCc2c1ccc(OC)c2OCC

InChI:

InChI=1/C16H19NO2S/c1-3-19-16-12-8-9-17-15(14-5-4-10-20-14)11(12)6-7-13(16)18-2/h4-7,10,15,17H,3,8-9H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1619 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.31179	SlogP: 3.48597	Reactive groups: 0

Topological Properties
Globularity: 0.0744195	Sterimol/B1: 3.5181	Sterimol/B2: 3.61432	Sterimol/B3: 4.33157
Sterimol/B4: 7.01838	Sterimol/L: 14.6027

Surface and Volume Properties
Accessible surface: 521.189	Positive charged surface: 354.287	Negative charged surface: 166.902	Volume: 282.25
Hydrophobic surface: 469.188	Hydrophilic surface: 52.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03049707
PUBCHEM-ZINC03702915