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MMsINC code: MMs02602184

Type: Ionized
Formula: C₇H₅NO₅S-2

SMILES:

S(=O)([O-])(=[NH])c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C7H7NO5S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H4,8,9,10,11,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3754 kcal/mol

Physical Properties
Molecular Weight: 215.185 g/mol	logS: -1.50378	SlogP: -1.2727	Reactive groups: 0

Topological Properties
Globularity: 0.0648853	Sterimol/B1: 2.83331	Sterimol/B2: 2.88406	Sterimol/B3: 3.31393
Sterimol/B4: 6.05922	Sterimol/L: 10.7758

Surface and Volume Properties
Accessible surface: 352.265	Positive charged surface: 115.679	Negative charged surface: 236.586	Volume: 158
Hydrophobic surface: 133.019	Hydrophilic surface: 219.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 5	Basic groups: 0
Chiral centers: 0

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:

MMs02602183
OTAVA-ZINC05555515