MMsINC Database Search


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MMsINC code: MMs02791997

Type: Ionized
Formula: C₁₅H₁₃O₂S-

SMILES:

SCc1cc(ccc1)-c1cc(ccc1)CC(=O)[O-]

InChI:

InChI=1/C15H14O2S/c16-15(17)9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)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)=58.1516 kcal/mol

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

Topological Properties
Globularity: 0.15809	Sterimol/B1: 2.32759	Sterimol/B2: 2.84815	Sterimol/B3: 5.86158
Sterimol/B4: 6.65625	Sterimol/L: 13.9655

Surface and Volume Properties
Accessible surface: 495.831	Positive charged surface: 251.821	Negative charged surface: 241.051	Volume: 251.75
Hydrophobic surface: 347.873	Hydrophilic surface: 147.958

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:

MMs02791996
PUBCHEM-ZINC01258302