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MMsINC code: MMs03206646

Type: Ionized
Formula: C₇H₉NO₆S-2

SMILES:

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

InChI:

InChI=1/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.27145 kcal/mol

Physical Properties
Molecular Weight: 235.216 g/mol	logS: -0.90018	SlogP: -5.6615	Reactive groups: 0

Topological Properties
Globularity: 0.121056	Sterimol/B1: 3.2793	Sterimol/B2: 3.29149	Sterimol/B3: 4.1332
Sterimol/B4: 5.04156	Sterimol/L: 11.0033

Surface and Volume Properties
Accessible surface: 376.905	Positive charged surface: 170.179	Negative charged surface: 206.726	Volume: 181.375
Hydrophobic surface: 78.4825	Hydrophilic surface: 298.4225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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

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Parent related molecule:

MMs03206645
PUBCHEM-ZINC05131761