MMsINC Database Search


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MMsINC code: MMs01228066

Type: Ionized
Formula: C₁₀H₈NO₂S-

SMILES:

s1c2c(nc1C)cc(cc2)CC(=O)[O-]

InChI:

InChI=1/C10H9NO2S/c1-6-11-8-4-7(5-10(12)13)2-3-9(8)14-6/h2-4H,5H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5267 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.3536	SlogP: 0.89709	Reactive groups: 0

Topological Properties
Globularity: 0.0472233	Sterimol/B1: 2.7463	Sterimol/B2: 3.07578	Sterimol/B3: 3.31192
Sterimol/B4: 5.09512	Sterimol/L: 12.5268

Surface and Volume Properties
Accessible surface: 390.377	Positive charged surface: 187.898	Negative charged surface: 202.479	Volume: 182.75
Hydrophobic surface: 280.659	Hydrophilic surface: 109.718

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:

MMs01228065
ENAMINE-ZINC00285047