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MMsINC code: MMs00275120

Type: Neutral
Formula: C₁₃H₂₁NOS

SMILES:

S(Cc1ccc(OCC(C)C)cc1)CCN

InChI:

InChI=1/C13H21NOS/c1-11(2)9-15-13-5-3-12(4-6-13)10-16-8-7-14/h3-6,11H,7-10,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8273 kcal/mol

Physical Properties
Molecular Weight: 239.383 g/mol	logS: -2.82281	SlogP: 3.1797	Reactive groups: 0

Topological Properties
Globularity: 0.0322125	Sterimol/B1: 3.07145	Sterimol/B2: 3.20257	Sterimol/B3: 3.33564
Sterimol/B4: 4.80592	Sterimol/L: 18.0074

Surface and Volume Properties
Accessible surface: 525.524	Positive charged surface: 378.995	Negative charged surface: 146.53	Volume: 253.125
Hydrophobic surface: 380.003	Hydrophilic surface: 145.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00275121
ASINEX-ZINC02571732