MMsINC Database Search


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MMsINC code: MMs02124204

Type: Neutral
Formula: C₁₄H₁₁FOS

SMILES:

s1c(ccc1\C=C\C(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C14H11FOS/c1-10-2-7-13(17-10)8-9-14(16)11-3-5-12(15)6-4-11/h2-9H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5871 kcal/mol

Physical Properties
Molecular Weight: 246.305 g/mol	logS: -4.37855	SlogP: 4.09172	Reactive groups: 1

Topological Properties
Globularity: 0.00371519	Sterimol/B1: 2.19349	Sterimol/B2: 2.51218	Sterimol/B3: 2.66907
Sterimol/B4: 5.89075	Sterimol/L: 15.1781

Surface and Volume Properties
Accessible surface: 466.606	Positive charged surface: 207.576	Negative charged surface: 259.03	Volume: 230
Hydrophobic surface: 432.32	Hydrophilic surface: 34.286

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.