MMsINC Database Search


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MMsINC code: MMs02671293

Type: Ionized
Formula: C₁₅H₁₃O₃S-

SMILES:

S(Cc1ccccc1C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C15H14O3S/c1-18-12-6-8-13(9-7-12)19-10-11-4-2-3-5-14(11)15(16)17/h2-9H,10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0799 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -4.45441	SlogP: 2.6174	Reactive groups: 0

Topological Properties
Globularity: 0.0249206	Sterimol/B1: 2.23064	Sterimol/B2: 3.69491	Sterimol/B3: 3.86086
Sterimol/B4: 5.08543	Sterimol/L: 16.7418

Surface and Volume Properties
Accessible surface: 498.289	Positive charged surface: 274.508	Negative charged surface: 223.781	Volume: 260.25
Hydrophobic surface: 387.387	Hydrophilic surface: 110.902

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:

MMs02671292
PUBCHEM-ZINC00389159