MMsINC Database Search


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MMsINC code: MMs02791820

Type: Ionized
Formula: C₁₆H₁₅O₂S-

SMILES:

SCc1ccccc1-c1cc(ccc1)CCC(=O)[O-]

InChI:

InChI=1/C16H16O2S/c17-16(18)9-8-12-4-3-6-13(10-12)15-7-2-1-5-14(15)11-19/h1-7,10,19H,8-9,11H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.92 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.94652	SlogP: 2.73227	Reactive groups: 1

Topological Properties
Globularity: 0.177646	Sterimol/B1: 3.37678	Sterimol/B2: 3.94842	Sterimol/B3: 5.39185
Sterimol/B4: 6.41562	Sterimol/L: 14.6016

Surface and Volume Properties
Accessible surface: 514.844	Positive charged surface: 280.772	Negative charged surface: 232.967	Volume: 268.25
Hydrophobic surface: 365.431	Hydrophilic surface: 149.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02791819
PUBCHEM-ZINC01257781