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MMsINC code: MMs00327253

Type: Ionized
Formula: C₉H₉NO₄S-2

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H3,10,11,12,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1711 kcal/mol

Physical Properties
Molecular Weight: 227.24 g/mol	logS: -1.80912	SlogP: -0.65933	Reactive groups: 0

Topological Properties
Globularity: 0.0798651	Sterimol/B1: 2.49278	Sterimol/B2: 2.59724	Sterimol/B3: 3.57186
Sterimol/B4: 4.86387	Sterimol/L: 13.5667

Surface and Volume Properties
Accessible surface: 406.576	Positive charged surface: 169.76	Negative charged surface: 236.816	Volume: 187.25
Hydrophobic surface: 203.994	Hydrophilic surface: 202.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00327252
ASINEX-ZINC04362893