MMsINC Database Search


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MMsINC code: MMs01055148

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S₂

SMILES:

S1c2c(NC(=O)C1C)cc(S(=O)(=O)CCC(=O)NCCCOC)cc2

InChI:

InChI=1/C16H22N2O5S2/c1-11-16(20)18-13-10-12(4-5-14(13)24-11)25(21,22)9-6-15(19)17-7-3-8-23-2/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,19)(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1895 kcal/mol

Physical Properties
Molecular Weight: 386.493 g/mol	logS: -3.62401	SlogP: 1.4358	Reactive groups: 0

Topological Properties
Globularity: 0.0400232	Sterimol/B1: 2.37035	Sterimol/B2: 3.4549	Sterimol/B3: 4.64839
Sterimol/B4: 8.00251	Sterimol/L: 21.2163

Surface and Volume Properties
Accessible surface: 656.829	Positive charged surface: 423.753	Negative charged surface: 233.076	Volume: 341.25
Hydrophobic surface: 416.401	Hydrophilic surface: 240.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.