MMsINC Database Search


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MMsINC code: MMs02299362

Type: Ionized
Formula: C₁₆H₁₅O₃S-

SMILES:

S(CCC(=O)[O-])c1cc(ccc1OC)-c1ccccc1

InChI:

InChI=1/C16H16O3S/c1-19-14-8-7-13(12-5-3-2-4-6-12)11-15(14)20-10-9-16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3657 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -5.02125	SlogP: 2.5943	Reactive groups: 0

Topological Properties
Globularity: 0.0494894	Sterimol/B1: 2.27159	Sterimol/B2: 2.54466	Sterimol/B3: 3.84317
Sterimol/B4: 10.0394	Sterimol/L: 14.0593

Surface and Volume Properties
Accessible surface: 537.441	Positive charged surface: 304.818	Negative charged surface: 227.41	Volume: 275.5
Hydrophobic surface: 403.273	Hydrophilic surface: 134.168

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:

MMs02299361
NCID-ZINC01662634