MMsINC Database Search


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MMsINC code: MMs01750924

Type: Ionized
Formula: C₁₁H₈NO₂S-

SMILES:

s1c(-c2ccccc2)c(nc1C)C(=O)[O-]

InChI:

InChI=1/C11H9NO2S/c1-7-12-9(11(13)14)10(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3428 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -3.02475	SlogP: 1.48202	Reactive groups: 0

Topological Properties
Globularity: 0.078689	Sterimol/B1: 2.59558	Sterimol/B2: 2.84811	Sterimol/B3: 4.0034
Sterimol/B4: 6.0923	Sterimol/L: 12.8194

Surface and Volume Properties
Accessible surface: 411.737	Positive charged surface: 183.861	Negative charged surface: 227.876	Volume: 197.375
Hydrophobic surface: 315.676	Hydrophilic surface: 96.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs01750923
IBS-ZINC00541090