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MMsINC code: MMs03206571

Type: Ionized
Formula: C₈H₁₄N₃O₅S₂-

SMILES:

S(SCC([NH3+])C(=O)[O-])CC(N)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C8H15N3O5S2/c9-4(7(14)11-1-6(12)13)2-17-18-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.473 kcal/mol

Physical Properties
Molecular Weight: 296.348 g/mol	logS: -1.7297	SlogP: -5.0784	Reactive groups: 1

Topological Properties
Globularity: 0.06375	Sterimol/B1: 3.38659	Sterimol/B2: 3.79642	Sterimol/B3: 4.42307
Sterimol/B4: 4.57047	Sterimol/L: 15.3517

Surface and Volume Properties
Accessible surface: 493.958	Positive charged surface: 261.39	Negative charged surface: 232.568	Volume: 240.875
Hydrophobic surface: 129.812	Hydrophilic surface: 364.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03206570
PUBCHEM-ZINC05131698