MMsINC Database Search


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MMsINC code: MMs02146860

Type: Ionized
Formula: C₁₅H₁₁O₃S-

SMILES:

S(C)c1ccccc1C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12O3S/c1-19-13-9-5-4-8-12(13)14(16)10-6-2-3-7-11(10)15(17)18/h2-9H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.597 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -4.70894	SlogP: 2.003	Reactive groups: 0

Topological Properties
Globularity: 0.134525	Sterimol/B1: 2.3768	Sterimol/B2: 3.73203	Sterimol/B3: 3.9615
Sterimol/B4: 6.83486	Sterimol/L: 12.7664

Surface and Volume Properties
Accessible surface: 461.819	Positive charged surface: 218.41	Negative charged surface: 243.408	Volume: 251.75
Hydrophobic surface: 349.568	Hydrophilic surface: 112.251

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:

MMs02146859
MAYBRIDGE-ZINC00172832