MMsINC Database Search


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MMsINC code: MMs00499479

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C16H22N2O4S/c19-16(17-8-2-1-3-9-17)14-4-6-15(7-5-14)23(20,21)18-10-12-22-13-11-18/h4-7H,1-3,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8886 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.38421	SlogP: 1.3336	Reactive groups: 0

Topological Properties
Globularity: 0.0951519	Sterimol/B1: 2.53481	Sterimol/B2: 3.43637	Sterimol/B3: 5.27559
Sterimol/B4: 5.45177	Sterimol/L: 15.5813

Surface and Volume Properties
Accessible surface: 559.008	Positive charged surface: 397.531	Negative charged surface: 161.478	Volume: 308
Hydrophobic surface: 460.031	Hydrophilic surface: 98.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.