MMsINC Database Search


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MMsINC code: MMs02168365

Type: Ionized
Formula: C₁₆H₁₃O₄S-

SMILES:

S(Cc1ccccc1C(OC)=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H14O4S/c1-20-16(19)12-7-3-2-6-11(12)10-21-14-9-5-4-8-13(14)15(17)18/h2-9H,10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4735 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.78576	SlogP: 2.3954	Reactive groups: 0

Topological Properties
Globularity: 0.0316515	Sterimol/B1: 2.10901	Sterimol/B2: 2.92027	Sterimol/B3: 3.38312
Sterimol/B4: 8.53822	Sterimol/L: 14.4052

Surface and Volume Properties
Accessible surface: 501.556	Positive charged surface: 260.682	Negative charged surface: 240.874	Volume: 278.25
Hydrophobic surface: 379.982	Hydrophilic surface: 121.574

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:

MMs02168364
MAYBRIDGE-ZINC04336020