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MMsINC code: MMs02247529

Type: Ionized
Formula: C₆H₁₀N₂O₈S₂-2

SMILES:

S(S(=O)(=O)CC(N)C(=O)[O-])(=O)(=O)CC(N)C(=O)[O-]

InChI:

InChI=1/C6H12N2O8S2/c7-3(5(9)10)1-17(13,14)18(15,16)2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9936 kcal/mol

Physical Properties
Molecular Weight: 302.284 g/mol	logS: 0.1799	SlogP: -6.1146	Reactive groups: 0

Topological Properties
Globularity: 0.082374	Sterimol/B1: 2.90164	Sterimol/B2: 3.33485	Sterimol/B3: 3.36131
Sterimol/B4: 3.65	Sterimol/L: 14.1322

Surface and Volume Properties
Accessible surface: 440.487	Positive charged surface: 165.486	Negative charged surface: 275.001	Volume: 210.25
Hydrophobic surface: 77.6408	Hydrophilic surface: 362.8462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02247528
NCID-ZINC01593208