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MMsINC code: MMs03028133

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCC#CCN(CC)CC)c1ccccc1

InChI:

InChI=1/C14H20N2O2S/c1-3-16(4-2)13-9-8-12-15-19(17,18)14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6304 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -2.70341	SlogP: 1.31011	Reactive groups: 0

Topological Properties
Globularity: 0.100297	Sterimol/B1: 2.49077	Sterimol/B2: 2.55639	Sterimol/B3: 5.00456
Sterimol/B4: 6.24852	Sterimol/L: 15.5964

Surface and Volume Properties
Accessible surface: 551.219	Positive charged surface: 334.16	Negative charged surface: 217.059	Volume: 278
Hydrophobic surface: 377.382	Hydrophilic surface: 173.837

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

MMs03028134
PUBCHEM-ZINC03632338