MMsINC Database Search


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MMsINC code: MMs02714123

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(OCC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C16H26N2O4S/c1-15(2,3)17-14(19)11-22-12-7-9-13(10-8-12)23(20,21)18-16(4,5)6/h7-10,18H,11H2,1-6H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9252 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -3.40907	SlogP: 2.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0621452	Sterimol/B1: 3.18139	Sterimol/B2: 3.45185	Sterimol/B3: 4.52675
Sterimol/B4: 5.15588	Sterimol/L: 18.0355

Surface and Volume Properties
Accessible surface: 605.884	Positive charged surface: 387.3	Negative charged surface: 218.584	Volume: 328.625
Hydrophobic surface: 393.23	Hydrophilic surface: 212.654

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.