MMsINC Database Search


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MMsINC code: MMs02019459

Type: Neutral
Formula: C₁₆H₂₇NO₃S

SMILES:

S(=O)(=O)(N(CCCC)CCCC)c1ccc(OCC)cc1

InChI:

InChI=1/C16H27NO3S/c1-4-7-13-17(14-8-5-2)21(18,19)16-11-9-15(10-12-16)20-6-3/h9-12H,4-8,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5072 kcal/mol

Physical Properties
Molecular Weight: 313.462 g/mol	logS: -3.76443	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0819032	Sterimol/B1: 2.55167	Sterimol/B2: 2.57037	Sterimol/B3: 5.62729
Sterimol/B4: 8.88472	Sterimol/L: 17.3556

Surface and Volume Properties
Accessible surface: 598.106	Positive charged surface: 409.194	Negative charged surface: 188.912	Volume: 321.75
Hydrophobic surface: 469.746	Hydrophilic surface: 128.36

Pharmacophoric Properties
Hydrogen bond donors: 0	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.