MMsINC Database Search


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MMsINC code: MMs00262088

Type: Neutral
Formula: C₂₁H₁₄FNO₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(OC(=O)c2ccccc2F)cc1)C

InChI:

InChI=1/C21H14FNO2S/c1-13-6-11-18-19(12-13)26-20(23-18)14-7-9-15(10-8-14)25-21(24)16-4-2-3-5-17(16)22/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9061 kcal/mol

Physical Properties
Molecular Weight: 363.412 g/mol	logS: -7.63861	SlogP: 5.63002	Reactive groups: 0

Topological Properties
Globularity: 0.0210716	Sterimol/B1: 3.26361	Sterimol/B2: 3.54502	Sterimol/B3: 3.90387
Sterimol/B4: 4.24286	Sterimol/L: 21.2891

Surface and Volume Properties
Accessible surface: 620.635	Positive charged surface: 314.512	Negative charged surface: 306.123	Volume: 329.875
Hydrophobic surface: 567.432	Hydrophilic surface: 53.203

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.