MMsINC Database Search


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MMsINC code: MMs03470322

Type: Ionized
Formula: C₁₅H₁₁O₄S-

SMILES:

s1cc(cc1Cc1ccccc1)C(=O)\C=C(\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/h1-5,7-9,17H,6H2,(H,18,19)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1627 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.73558	SlogP: 1.71337	Reactive groups: 1

Topological Properties
Globularity: 0.0792206	Sterimol/B1: 2.45861	Sterimol/B2: 3.28361	Sterimol/B3: 4.55703
Sterimol/B4: 4.88716	Sterimol/L: 15.4529

Surface and Volume Properties
Accessible surface: 493.395	Positive charged surface: 217.95	Negative charged surface: 275.445	Volume: 257.875
Hydrophobic surface: 340.074	Hydrophilic surface: 153.321

Pharmacophoric Properties
Hydrogen bond donors: 2	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