MMsINC Database Search


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MMsINC code: MMs01313344

Type: Neutral
Formula: C₂₀H₁₂FNO₂S

SMILES:

s1c2c(nc1-c1ccccc1C(Oc1ccc(F)cc1)=O)cccc2

InChI:

InChI=1/C20H12FNO2S/c21-13-9-11-14(12-10-13)24-20(23)16-6-2-1-5-15(16)19-22-17-7-3-4-8-18(17)25-19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.613 kcal/mol

Physical Properties
Molecular Weight: 349.385 g/mol	logS: -7.16469	SlogP: 5.3216	Reactive groups: 0

Topological Properties
Globularity: 0.113517	Sterimol/B1: 2.42817	Sterimol/B2: 3.30563	Sterimol/B3: 3.83287
Sterimol/B4: 10.3432	Sterimol/L: 12.7288

Surface and Volume Properties
Accessible surface: 574.108	Positive charged surface: 281.852	Negative charged surface: 292.256	Volume: 313.625
Hydrophobic surface: 547.31	Hydrophilic surface: 26.798

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.