MMsINC Database Search


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MMsINC code: MMs02821741

Type: Ionized
Formula: C₉H₆NO₄S-

SMILES:

S(Oc1c2ncccc2ccc1)(=O)(=O)[O-]

InChI:

InChI=1/C9H7NO4S/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8613 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -2.22779	SlogP: 1.0738	Reactive groups: 0

Topological Properties
Globularity: 0.0372588	Sterimol/B1: 2.41274	Sterimol/B2: 2.52247	Sterimol/B3: 3.57065
Sterimol/B4: 6.83126	Sterimol/L: 11.5132

Surface and Volume Properties
Accessible surface: 380.555	Positive charged surface: 160.06	Negative charged surface: 215.147	Volume: 174.75
Hydrophobic surface: 235.322	Hydrophilic surface: 145.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02821740
PUBCHEM-ZINC01841401