MMsINC Database Search


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MMsINC code: MMs01528909

Type: Ionized
Formula: C₁₆H₁₅O₂S-

SMILES:

S(Cc1cc(ccc1)C(=O)[O-])c1ccc(cc1C)C

InChI:

InChI=1/C16H16O2S/c1-11-6-7-15(12(2)8-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9045 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -5.03842	SlogP: 3.22564	Reactive groups: 0

Topological Properties
Globularity: 0.0239614	Sterimol/B1: 2.57749	Sterimol/B2: 3.89686	Sterimol/B3: 3.91316
Sterimol/B4: 5.54588	Sterimol/L: 16.4828

Surface and Volume Properties
Accessible surface: 517.106	Positive charged surface: 262.843	Negative charged surface: 254.263	Volume: 268.625
Hydrophobic surface: 395.405	Hydrophilic surface: 121.701

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:

MMs01528908
ENAMINE-ZINC03887747