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MMsINC code: MMs03585872

Type: Ionized
Formula: C₅H₇NO₆S-2

SMILES:

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

InChI:

InChI=1/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4285 kcal/mol

Physical Properties
Molecular Weight: 209.178 g/mol	logS: 0.09435	SlogP: -4.7717	Reactive groups: 0

Topological Properties
Globularity: 0.0973031	Sterimol/B1: 2.69945	Sterimol/B2: 3.34416	Sterimol/B3: 3.92042
Sterimol/B4: 4.06833	Sterimol/L: 11.9063

Surface and Volume Properties
Accessible surface: 354.448	Positive charged surface: 145.526	Negative charged surface: 208.922	Volume: 150.75
Hydrophobic surface: 77.2475	Hydrophilic surface: 277.2005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03585871
PUBCHEM-ZINC06184883