MMsINC Database Search


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MMsINC code: MMs02491268

Type: Ionized
Formula: C₁₆H₁₃O₂S-

SMILES:

S(\C(=C\C(=O)[O-])\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H14O2S/c1-12-7-9-14(10-8-12)19-15(11-16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/p-1/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9045 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -5.47576	SlogP: 2.87812	Reactive groups: 0

Topological Properties
Globularity: 0.134233	Sterimol/B1: 3.21922	Sterimol/B2: 3.77173	Sterimol/B3: 4.28363
Sterimol/B4: 7.47884	Sterimol/L: 12.9072

Surface and Volume Properties
Accessible surface: 491.703	Positive charged surface: 248.176	Negative charged surface: 243.527	Volume: 262.125
Hydrophobic surface: 373.837	Hydrophilic surface: 117.866

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:

MMs02491267
NCID-ZINC05732001