MMsINC Database Search


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MMsINC code: MMs02555141

Type: Neutral
Formula: C₁₆H₁₁FN₂OS

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N=C1Nc1ccc(F)cc1

InChI:

InChI=1/C16H11FN2OS/c17-12-6-8-13(9-7-12)18-16-19-15(20)14(21-16)10-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0912 kcal/mol

Physical Properties
Molecular Weight: 298.341 g/mol	logS: -5.30427	SlogP: 3.9081	Reactive groups: 0

Topological Properties
Globularity: 0.00923107	Sterimol/B1: 2.42726	Sterimol/B2: 2.85687	Sterimol/B3: 3.05777
Sterimol/B4: 5.78598	Sterimol/L: 17.1906

Surface and Volume Properties
Accessible surface: 513.638	Positive charged surface: 251.364	Negative charged surface: 262.274	Volume: 264.875
Hydrophobic surface: 400.138	Hydrophilic surface: 113.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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.