MMsINC Database Search


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MMsINC code: MMs03470320

Type: Tautomer
Formula: C₁₅H₁₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3429 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -3.5085	SlogP: 2.56537	Reactive groups: 0

Topological Properties
Globularity: 0.0732214	Sterimol/B1: 2.50159	Sterimol/B2: 3.13187	Sterimol/B3: 5.01724
Sterimol/B4: 5.92972	Sterimol/L: 16.2301

Surface and Volume Properties
Accessible surface: 511.363	Positive charged surface: 253.688	Negative charged surface: 257.675	Volume: 258.125
Hydrophobic surface: 341.981	Hydrophilic surface: 169.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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