MMsINC Database Search


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MMsINC code: MMs02689260

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3896 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -2.99145	SlogP: 1.83272	Reactive groups: 0

Topological Properties
Globularity: 0.059793	Sterimol/B1: 2.33453	Sterimol/B2: 2.37501	Sterimol/B3: 5.96555
Sterimol/B4: 8.08214	Sterimol/L: 17.7246

Surface and Volume Properties
Accessible surface: 640.012	Positive charged surface: 413.393	Negative charged surface: 226.618	Volume: 329.25
Hydrophobic surface: 436.082	Hydrophilic surface: 203.93

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.