MMsINC Database Search


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MMsINC code: MMs00279446

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCCC)c1ccc(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C16H20N2O5S/c1-2-9-18-24(20,21)15-7-5-13(6-8-15)23-12-16(19)17-11-14-4-3-10-22-14/h3-8,10,18H,2,9,11-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0177 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.49426	SlogP: 1.9295	Reactive groups: 0

Topological Properties
Globularity: 0.0393298	Sterimol/B1: 2.07366	Sterimol/B2: 2.78595	Sterimol/B3: 4.78359
Sterimol/B4: 8.08697	Sterimol/L: 18.7753

Surface and Volume Properties
Accessible surface: 634.47	Positive charged surface: 366.568	Negative charged surface: 267.902	Volume: 318.125
Hydrophobic surface: 449.625	Hydrophilic surface: 184.845

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.