MMsINC Database Search


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MMsINC code: MMs03370902

Type: Ionized
Formula: C₁₅H₁₃O₂S-

SMILES:

SCc1cc(ccc1)-c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C15H14O2S/c16-15(17)9-13-5-1-2-7-14(13)12-6-3-4-11(8-12)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)=58.7889 kcal/mol

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

Topological Properties
Globularity: 0.180282	Sterimol/B1: 3.53121	Sterimol/B2: 3.77791	Sterimol/B3: 4.41263
Sterimol/B4: 5.88337	Sterimol/L: 12.8792

Surface and Volume Properties
Accessible surface: 474.535	Positive charged surface: 243.687	Negative charged surface: 229.997	Volume: 249.5
Hydrophobic surface: 342.404	Hydrophilic surface: 132.131

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:

MMs03370901
PUBCHEM-ZINC05751562