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MMsINC code: MMs03188886

Type: Neutral
Formula: C₁₄H₂₃NOS

SMILES:

S(Cc1ccc(OCCCCC)cc1)CCN

InChI:

InChI=1/C14H23NOS/c1-2-3-4-10-16-14-7-5-13(6-8-14)12-17-11-9-15/h5-8H,2-4,9-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9908 kcal/mol

Physical Properties
Molecular Weight: 253.41 g/mol	logS: -3.65148	SlogP: 3.7139	Reactive groups: 0

Topological Properties
Globularity: 0.0263707	Sterimol/B1: 2.40466	Sterimol/B2: 3.32287	Sterimol/B3: 3.32731
Sterimol/B4: 5.83691	Sterimol/L: 20.4011

Surface and Volume Properties
Accessible surface: 565.94	Positive charged surface: 419.272	Negative charged surface: 146.668	Volume: 272.875
Hydrophobic surface: 435.663	Hydrophilic surface: 130.277

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

MMs03188887
PUBCHEM-ZINC05007614