MMsINC Database Search


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MMsINC code: MMs00343217

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1ccc(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C16H24N2O4S/c1-2-10-17-23(20,21)15-8-6-14(7-9-15)22-13-16(19)18-11-4-3-5-12-18/h6-9,17H,2-5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2013 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.62295	SlogP: 1.7662	Reactive groups: 0

Topological Properties
Globularity: 0.0518336	Sterimol/B1: 1.969	Sterimol/B2: 2.64165	Sterimol/B3: 5.19271
Sterimol/B4: 7.7623	Sterimol/L: 17.8042

Surface and Volume Properties
Accessible surface: 610.048	Positive charged surface: 408.301	Negative charged surface: 201.747	Volume: 318.125
Hydrophobic surface: 460.53	Hydrophilic surface: 149.518

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.