MMsINC Database Search


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MMsINC code: MMs01304960

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C16H22N2O4S/c19-16(17-14-5-1-2-6-14)13-4-3-7-15(12-13)23(20,21)18-8-10-22-11-9-18/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5592 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.69197	SlogP: 1.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0527511	Sterimol/B1: 2.49279	Sterimol/B2: 3.4306	Sterimol/B3: 4.30016
Sterimol/B4: 7.32393	Sterimol/L: 17.0027

Surface and Volume Properties
Accessible surface: 575.538	Positive charged surface: 392.842	Negative charged surface: 182.697	Volume: 309.625
Hydrophobic surface: 476.626	Hydrophilic surface: 98.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.