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MMsINC code: MMs02840395

Type: Neutral
Formula: C₁₆H₂₅NO₂S

SMILES:

S(CCC)c1ccccc1C(OCCN(CC)CC)=O

InChI:

InChI=1/C16H25NO2S/c1-4-13-20-15-10-8-7-9-14(15)16(18)19-12-11-17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4222 kcal/mol

Physical Properties
Molecular Weight: 295.447 g/mol	logS: -3.8693	SlogP: 3.6873	Reactive groups: 0

Topological Properties
Globularity: 0.0451928	Sterimol/B1: 2.59159	Sterimol/B2: 3.33344	Sterimol/B3: 3.71354
Sterimol/B4: 6.78038	Sterimol/L: 17.8444

Surface and Volume Properties
Accessible surface: 571.839	Positive charged surface: 399.196	Negative charged surface: 172.643	Volume: 308.375
Hydrophobic surface: 457.748	Hydrophilic surface: 114.091

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

MMs02840396
PUBCHEM-ZINC01997800