MMsINC Database Search


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MMsINC code: MMs02094710

Type: Neutral
Formula: C₂₁H₁₅FOS

SMILES:

s1ccc(C)c1\C=C/1\C(c2c(C\1=O)c(F)ccc2)c1ccccc1

InChI:

InChI=1/C21H15FOS/c1-13-10-11-24-18(13)12-16-19(14-6-3-2-4-7-14)15-8-5-9-17(22)20(15)21(16)23/h2-12,19H,1H3/b16-12-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1413 kcal/mol

Physical Properties
Molecular Weight: 334.414 g/mol	logS: -6.06155	SlogP: 5.60742	Reactive groups: 1

Topological Properties
Globularity: 0.121216	Sterimol/B1: 3.72787	Sterimol/B2: 4.1479	Sterimol/B3: 4.74872
Sterimol/B4: 7.08524	Sterimol/L: 13.9127

Surface and Volume Properties
Accessible surface: 553.138	Positive charged surface: 281.902	Negative charged surface: 271.236	Volume: 315
Hydrophobic surface: 534.616	Hydrophilic surface: 18.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.