MMsINC Database Search


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MMsINC code: MMs02874966

Type: Ionized
Formula: C₁₆H₁₃O₃S-

SMILES:

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

InChI:

InChI=1/C16H14O3S/c17-15(16(18)19)9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-20/h1-8,20H,9-10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2837 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -5.39595	SlogP: 1.91127	Reactive groups: 1

Topological Properties
Globularity: 0.160058	Sterimol/B1: 2.24308	Sterimol/B2: 2.25064	Sterimol/B3: 6.19731
Sterimol/B4: 7.34704	Sterimol/L: 14.6296

Surface and Volume Properties
Accessible surface: 528.999	Positive charged surface: 265.576	Negative charged surface: 261.495	Volume: 268.75
Hydrophobic surface: 339.551	Hydrophilic surface: 189.448

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:

MMs02874965
PUBCHEM-ZINC02135657