MMsINC Database Search


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MMsINC code: MMs02946369

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H26N2O4S/c1-5-8-17-16(19)11-22-15-7-6-14(9-13(15)4)23(20,21)18-10-12(2)3/h6-7,9,12,18H,5,8,10-11H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6804 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -2.86601	SlogP: 1.83432	Reactive groups: 0

Topological Properties
Globularity: 0.0641082	Sterimol/B1: 3.25206	Sterimol/B2: 4.3179	Sterimol/B3: 4.86436
Sterimol/B4: 5.35119	Sterimol/L: 20.4719

Surface and Volume Properties
Accessible surface: 645.602	Positive charged surface: 430.028	Negative charged surface: 215.574	Volume: 332.375
Hydrophobic surface: 453.882	Hydrophilic surface: 191.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.