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MMsINC code: MMs02358295

Type: Ionized
Formula: C₈H₈NO₄S₂-

SMILES:

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

InChI:

InChI=1/C8H9NO4S2/c10-8(6-14-15(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)=0.371205 kcal/mol

Physical Properties
Molecular Weight: 246.287 g/mol	logS: -2.78284	SlogP: 0.8185	Reactive groups: 0

Topological Properties
Globularity: 0.0360256	Sterimol/B1: 2.75126	Sterimol/B2: 3.24056	Sterimol/B3: 3.69051
Sterimol/B4: 4.82659	Sterimol/L: 12.5047

Surface and Volume Properties
Accessible surface: 404.666	Positive charged surface: 158.661	Negative charged surface: 246.005	Volume: 193.125
Hydrophobic surface: 229.617	Hydrophilic surface: 175.049

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:

MMs02358294
NCID-ZINC01737288