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MMsINC code: MMs03206648

Type: Ionized
Formula: C₅H₅NO₅S-2

SMILES:

SCC(NC(=O)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1029 kcal/mol

Physical Properties
Molecular Weight: 191.163 g/mol	logS: -1.26415	SlogP: -4.0992	Reactive groups: 1

Topological Properties
Globularity: 0.125357	Sterimol/B1: 2.50255	Sterimol/B2: 3.50881	Sterimol/B3: 3.91327
Sterimol/B4: 4.96825	Sterimol/L: 10.6128

Surface and Volume Properties
Accessible surface: 331.538	Positive charged surface: 114.94	Negative charged surface: 216.597	Volume: 143
Hydrophobic surface: 55.2892	Hydrophilic surface: 276.2488

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

search links for this molecule:

Parent related molecule:

MMs03206647
PUBCHEM-ZINC05131762