MMsINC Database Search


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MMsINC code: MMs02108128

Type: Neutral
Formula: C₂₀H₁₃FN₂O₂S

SMILES:

S(c1ccccc1C(OC)=O)c1nccc(-c2ccc(F)cc2)c1C#N

InChI:

InChI=1/C20H13FN2O2S/c1-25-20(24)16-4-2-3-5-18(16)26-19-17(12-22)15(10-11-23-19)13-6-8-14(21)9-7-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6095 kcal/mol

Physical Properties
Molecular Weight: 364.4 g/mol	logS: -6.73728	SlogP: 4.69718	Reactive groups: 0

Topological Properties
Globularity: 0.0936012	Sterimol/B1: 2.1866	Sterimol/B2: 3.55833	Sterimol/B3: 5.59889
Sterimol/B4: 8.49071	Sterimol/L: 16.674

Surface and Volume Properties
Accessible surface: 598.38	Positive charged surface: 343.69	Negative charged surface: 251.139	Volume: 327.125
Hydrophobic surface: 497.629	Hydrophilic surface: 100.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.