MMsINC Database Search


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MMsINC code: MMs03177966

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C)c(OCC(=O)NCC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-17-16(19)12-22-15-8-7-14(11-13(15)2)23(20,21)18-9-5-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3456 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.76322	SlogP: 1.68452	Reactive groups: 0

Topological Properties
Globularity: 0.0445715	Sterimol/B1: 3.0093	Sterimol/B2: 3.25192	Sterimol/B3: 4.79339
Sterimol/B4: 6.86639	Sterimol/L: 19.1989

Surface and Volume Properties
Accessible surface: 609.856	Positive charged surface: 420.781	Negative charged surface: 189.075	Volume: 318.625
Hydrophobic surface: 479.78	Hydrophilic surface: 130.076

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.