MMsINC Database Search


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MMsINC code: MMs01285142

Type: Neutral
Formula: C₁₅H₁₁FO₃S

SMILES:

s1cccc1\C=C\C(OCC(=O)c1ccc(F)cc1)=O

InChI:

InChI=1/C15H11FO3S/c16-12-5-3-11(4-6-12)14(17)10-19-15(18)8-7-13-2-1-9-20-13/h1-9H,10H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1972 kcal/mol

Physical Properties
Molecular Weight: 290.314 g/mol	logS: -4.47333	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.0021842	Sterimol/B1: 2.37363	Sterimol/B2: 2.37648	Sterimol/B3: 3.76742
Sterimol/B4: 3.98772	Sterimol/L: 18.7838

Surface and Volume Properties
Accessible surface: 520.638	Positive charged surface: 230.029	Negative charged surface: 290.609	Volume: 258.25
Hydrophobic surface: 440.778	Hydrophilic surface: 79.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.