MMsINC Database Search


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MMsINC code: MMs00681916

Type: Neutral
Formula: C₂₀H₁₅FN₂O₂S

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2ccccc2F)cccc3)\C(=O)N(C)C1=O

InChI:

InChI=1/C20H15FN2O2S/c1-22-19(24)18(26-20(22)25)10-14-12-23(17-9-5-3-7-15(14)17)11-13-6-2-4-8-16(13)21/h2-10,12H,11H2,1H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7537 kcal/mol

Physical Properties
Molecular Weight: 366.416 g/mol	logS: -5.23146	SlogP: 4.7612	Reactive groups: 0

Topological Properties
Globularity: 0.0755353	Sterimol/B1: 3.23423	Sterimol/B2: 4.06574	Sterimol/B3: 4.78914
Sterimol/B4: 7.44988	Sterimol/L: 15.8018

Surface and Volume Properties
Accessible surface: 582.358	Positive charged surface: 307.21	Negative charged surface: 269.415	Volume: 329.5
Hydrophobic surface: 453.455	Hydrophilic surface: 128.903

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.