MMsINC Database Search


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MMsINC code: MMs02660513

Type: Ionized
Formula: C₁₆H₁₅O₂S₂-

SMILES:

S(c1ccccc1CC(=O)[O-])c1ccc(SCC)cc1

InChI:

InChI=1/C16H16O2S2/c1-2-19-13-7-9-14(10-8-13)20-15-6-4-3-5-12(15)11-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9063 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.87007	SlogP: 3.24217	Reactive groups: 0

Topological Properties
Globularity: 0.108981	Sterimol/B1: 2.71019	Sterimol/B2: 4.66787	Sterimol/B3: 4.83041
Sterimol/B4: 5.61667	Sterimol/L: 15.2798

Surface and Volume Properties
Accessible surface: 539.457	Positive charged surface: 275.03	Negative charged surface: 264.427	Volume: 289.125
Hydrophobic surface: 379.848	Hydrophilic surface: 159.609

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:

MMs02660512
PUBCHEM-ZINC00346923