MMsINC Database Search


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MMsINC code: MMs02270727

Type: Ionized
Formula: C₆H₁₁N₂O₆S₂-

SMILES:

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

InChI:

InChI=1/C6H12N2O6S2/c7-3(5(9)10)1-15-16(13,14)2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-1/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2409 kcal/mol

Physical Properties
Molecular Weight: 271.294 g/mol	logS: -0.67642	SlogP: -5.513	Reactive groups: 0

Topological Properties
Globularity: 0.106471	Sterimol/B1: 3.16487	Sterimol/B2: 3.34686	Sterimol/B3: 3.85438
Sterimol/B4: 4.97166	Sterimol/L: 12.3957

Surface and Volume Properties
Accessible surface: 422.05	Positive charged surface: 193.935	Negative charged surface: 228.115	Volume: 204.5
Hydrophobic surface: 72.4897	Hydrophilic surface: 349.5603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02270726
NCID-ZINC01623385