MMsINC Database Search


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MMsINC code: MMs02362481

Type: Neutral
Formula: C₁₆H₂₄N₂O₂S

SMILES:

S(C(CC)(C(=O)N)c1ccccc1)C(CCCC)C(=O)N

InChI:

InChI=1/C16H24N2O2S/c1-3-5-11-13(14(17)19)21-16(4-2,15(18)20)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H2,17,19)(H2,18,20)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.901 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -4.99584	SlogP: 2.866	Reactive groups: 0

Topological Properties
Globularity: 0.145188	Sterimol/B1: 3.37871	Sterimol/B2: 3.43144	Sterimol/B3: 4.55249
Sterimol/B4: 7.50773	Sterimol/L: 14.1578

Surface and Volume Properties
Accessible surface: 541.069	Positive charged surface: 345.3	Negative charged surface: 195.769	Volume: 303.5
Hydrophobic surface: 341.651	Hydrophilic surface: 199.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.