MMsINC Database Search


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MMsINC code: MMs02792332

Type: Ionized
Formula: C₁₅H₁₃O₂S-

SMILES:

SCc1ccccc1-c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H14O2S/c16-15(17)9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-18/h1-8,18H,9-10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2407 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -5.0646	SlogP: 2.34217	Reactive groups: 1

Topological Properties
Globularity: 0.0991661	Sterimol/B1: 3.42606	Sterimol/B2: 3.49249	Sterimol/B3: 3.61535
Sterimol/B4: 6.4136	Sterimol/L: 13.9472

Surface and Volume Properties
Accessible surface: 482.409	Positive charged surface: 250.759	Negative charged surface: 230.593	Volume: 250.75
Hydrophobic surface: 342.27	Hydrophilic surface: 140.139

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:

MMs02792331
PUBCHEM-ZINC01259342