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MMsINC code: MMs03905430

Type: Neutral
Formula: C₈H₁₂N₂O₄S₃

SMILES:

s1c2S(=O)(=O)C(CC(N)c2cc1S(=O)(=O)N)C

InChI:

InChI=1/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2593 kcal/mol

Physical Properties
Molecular Weight: 296.392 g/mol	logS: -2.37119	SlogP: 0.0567	Reactive groups: 0

Topological Properties
Globularity: 0.0795545	Sterimol/B1: 2.85685	Sterimol/B2: 3.67353	Sterimol/B3: 4.036
Sterimol/B4: 5.24823	Sterimol/L: 13.2817

Surface and Volume Properties
Accessible surface: 442.296	Positive charged surface: 210.132	Negative charged surface: 232.163	Volume: 221.5
Hydrophobic surface: 172.544	Hydrophilic surface: 269.752

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

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Ions/Tautomers related molecules

MMs03905431
PUBCHEM-ZINC06930820