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MMsINC code: MMs00407147

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

s1cccc1COc1ccc(cc1OC)CNCC=C

InChI:

InChI=1/C16H19NO2S/c1-3-8-17-11-13-6-7-15(16(10-13)18-2)19-12-14-5-4-9-20-14/h3-7,9-10,17H,1,8,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6131 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.29694	SlogP: 4.1441	Reactive groups: 0

Topological Properties
Globularity: 0.054316	Sterimol/B1: 2.34077	Sterimol/B2: 3.63522	Sterimol/B3: 3.84985
Sterimol/B4: 7.2571	Sterimol/L: 18.2005

Surface and Volume Properties
Accessible surface: 582.411	Positive charged surface: 362.437	Negative charged surface: 219.974	Volume: 290.25
Hydrophobic surface: 482.847	Hydrophilic surface: 99.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00407148
ASINEX-ZINC04942826