MMsINC Database Search


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MMsINC code: MMs00122064

Type: Ionized
Formula: C₁₂H₉O₂S-

SMILES:

s1ccc(CC(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C12H10O2S/c13-11(14)8-10-6-7-15-12(10)9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3584 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.72513	SlogP: 1.70747	Reactive groups: 0

Topological Properties
Globularity: 0.107152	Sterimol/B1: 3.14813	Sterimol/B2: 3.38603	Sterimol/B3: 4.39509
Sterimol/B4: 4.80017	Sterimol/L: 11.4487

Surface and Volume Properties
Accessible surface: 405.429	Positive charged surface: 177.493	Negative charged surface: 227.936	Volume: 202.125
Hydrophobic surface: 328.626	Hydrophilic surface: 76.803

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

MMs00122063
ASINEX-ZINC00347889