MMsINC Database Search


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MMsINC code: MMs01112279

Type: Neutral
Formula: C₁₈H₁₅FO₂S

SMILES:

s1c2c(c3CCCCCc13)C(OC(=C2)c1ccccc1F)=O

InChI:

InChI=1/C18H15FO2S/c19-13-8-5-4-6-11(13)14-10-16-17(18(20)21-14)12-7-2-1-3-9-15(12)22-16/h4-6,8,10H,1-3,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.648 kcal/mol

Physical Properties
Molecular Weight: 314.38 g/mol	logS: -6.25417	SlogP: 4.82454	Reactive groups: 0

Topological Properties
Globularity: 0.0217657	Sterimol/B1: 2.93389	Sterimol/B2: 3.28127	Sterimol/B3: 3.29326
Sterimol/B4: 5.44604	Sterimol/L: 16.6908

Surface and Volume Properties
Accessible surface: 511.199	Positive charged surface: 285.566	Negative charged surface: 225.633	Volume: 280.875
Hydrophobic surface: 468.121	Hydrophilic surface: 43.078

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.