MMsINC Database Search


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MMsINC code: MMs00123765

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C16H24N2O3S/c1-2-7-16(19)17-14-8-10-15(11-9-14)22(20,21)18-12-5-3-4-6-13-18/h8-11H,2-7,12-13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4662 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.1808	SlogP: 2.9899	Reactive groups: 0

Topological Properties
Globularity: 0.0339153	Sterimol/B1: 2.98532	Sterimol/B2: 3.62675	Sterimol/B3: 4.1988
Sterimol/B4: 4.85404	Sterimol/L: 18.6593

Surface and Volume Properties
Accessible surface: 576.652	Positive charged surface: 388.349	Negative charged surface: 188.302	Volume: 308.75
Hydrophobic surface: 462.183	Hydrophilic surface: 114.469

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: no related molecules available.