MMsINC Database Search


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MMsINC code: MMs03470307

Type: Ionized
Formula: C₁₅H₁₁O₄S-

SMILES:

s1ccc(C(=O)CC(=O)C(=O)[O-])c1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9082 kcal/mol

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

Topological Properties
Globularity: 0.0927925	Sterimol/B1: 2.15265	Sterimol/B2: 3.06948	Sterimol/B3: 4.53117
Sterimol/B4: 7.67728	Sterimol/L: 14.2136

Surface and Volume Properties
Accessible surface: 489.928	Positive charged surface: 215.925	Negative charged surface: 274.004	Volume: 256.25
Hydrophobic surface: 342.43	Hydrophilic surface: 147.498

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:

MMs03470302
PUBCHEM-ZINC05974604