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MMsINC code: MMs02637361

Type: Neutral
Formula: C₁₄H₁₉NOS

SMILES:

S1CCN(CC1)C\C=C\c1ccccc1OC

InChI:

InChI=1/C14H19NOS/c1-16-14-7-3-2-5-13(14)6-4-8-15-9-11-17-12-10-15/h2-7H,8-12H2,1H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1652 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.95325	SlogP: 2.7572	Reactive groups: 0

Topological Properties
Globularity: 0.0550353	Sterimol/B1: 2.57177	Sterimol/B2: 3.03822	Sterimol/B3: 3.93727
Sterimol/B4: 7.25722	Sterimol/L: 14.3216

Surface and Volume Properties
Accessible surface: 503.353	Positive charged surface: 362.28	Negative charged surface: 141.073	Volume: 253.875
Hydrophobic surface: 437.389	Hydrophilic surface: 65.964

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

MMs02637362
PUBCHEM-ZINC00183393