MMsINC Database Search


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MMsINC code: MMs00902875

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCCCCC(=O)NCC=C)c1ccc(OC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-12-17-16(19)7-5-4-6-13-18-23(20,21)15-10-8-14(22-2)9-11-15/h3,8-11,18H,1,4-7,12-13H2,2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2267 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.42927	SlogP: 1.8361	Reactive groups: 0

Topological Properties
Globularity: 0.0299008	Sterimol/B1: 2.28886	Sterimol/B2: 3.56826	Sterimol/B3: 4.05432
Sterimol/B4: 8.86068	Sterimol/L: 20.1024

Surface and Volume Properties
Accessible surface: 649.989	Positive charged surface: 433.866	Negative charged surface: 216.123	Volume: 325.75
Hydrophobic surface: 449.618	Hydrophilic surface: 200.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.