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MMsINC code: MMs02533184

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CSC(C(O)=O)C)cc1

InChI:

InChI=1/C16H22N2O5S2/c1-12(16(20)21)24-11-15(19)17-13-5-7-14(8-6-13)25(22,23)18-9-3-2-4-10-18/h5-8,12H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4462 kcal/mol

Physical Properties
Molecular Weight: 386.493 g/mol	logS: -3.56961	SlogP: 2.006	Reactive groups: 0

Topological Properties
Globularity: 0.0385587	Sterimol/B1: 2.09833	Sterimol/B2: 3.87768	Sterimol/B3: 4.69641
Sterimol/B4: 5.71338	Sterimol/L: 20.857

Surface and Volume Properties
Accessible surface: 634.655	Positive charged surface: 394.521	Negative charged surface: 240.134	Volume: 338.75
Hydrophobic surface: 398.061	Hydrophilic surface: 236.594

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02533185
NIH-ZINC04195236