MMsINC Database Search


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MMsINC code: MMs02246724

Type: Ionized
Formula: C₈H₈NO₄S-

SMILES:

S(=O)(=O)([O-])CC(=O)Nc1ccccc1

InChI:

InChI=1/C8H9NO4S/c10-8(6-14(11,12)13)9-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6866 kcal/mol

Physical Properties
Molecular Weight: 214.221 g/mol	logS: -1.67904	SlogP: 0.1703	Reactive groups: 0

Topological Properties
Globularity: 0.0351258	Sterimol/B1: 2.98225	Sterimol/B2: 3.58151	Sterimol/B3: 3.61845
Sterimol/B4: 4.09528	Sterimol/L: 12.7312

Surface and Volume Properties
Accessible surface: 379.934	Positive charged surface: 162.87	Negative charged surface: 217.064	Volume: 173.375
Hydrophobic surface: 236.963	Hydrophilic surface: 142.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02246723
NCID-ZINC01592150