MMsINC Database Search


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MMsINC code: MMs03470324

Type: Ionized
Formula: C₁₅H₁₁O₄S-

SMILES:

s1cc(cc1Cc1ccccc1)C(=O)CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H12O4S/c16-13(8-14(17)15(18)19)11-7-12(20-9-11)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8161 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.76895	SlogP: 1.23067	Reactive groups: 0

Topological Properties
Globularity: 0.102762	Sterimol/B1: 3.19926	Sterimol/B2: 3.25725	Sterimol/B3: 4.1434
Sterimol/B4: 6.35277	Sterimol/L: 14.3895

Surface and Volume Properties
Accessible surface: 503.931	Positive charged surface: 219.906	Negative charged surface: 284.026	Volume: 258.625
Hydrophobic surface: 344.186	Hydrophilic surface: 159.745

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

MMs03470319
PUBCHEM-ZINC05974616