MMsINC Database Search


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MMsINC code: MMs00624241

Type: Neutral
Formula: C₁₈H₁₃FO₂S

SMILES:

S(C)c1ccc(cc1)\C=C\1/C=C(OC/1=O)c1ccc(F)cc1

InChI:

InChI=1/C18H13FO2S/c1-22-16-8-2-12(3-9-16)10-14-11-17(21-18(14)20)13-4-6-15(19)7-5-13/h2-11H,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2284 kcal/mol

Physical Properties
Molecular Weight: 312.364 g/mol	logS: -6.40672	SlogP: 4.5289	Reactive groups: 0

Topological Properties
Globularity: 0.0140694	Sterimol/B1: 2.51786	Sterimol/B2: 3.21248	Sterimol/B3: 3.27645
Sterimol/B4: 7.57815	Sterimol/L: 16.9097

Surface and Volume Properties
Accessible surface: 539.359	Positive charged surface: 253.735	Negative charged surface: 285.623	Volume: 286.25
Hydrophobic surface: 432.026	Hydrophilic surface: 107.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.