MMsINC Database Search


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MMsINC code: MMs01065694

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂S

SMILES:

S(=O)(=O)(NCc1ccc(F)cc1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H14FN3O2S/c17-14-4-2-13(3-5-14)12-19-23(21,22)16-8-6-15(7-9-16)20-11-1-10-18-20/h1-11,19H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7681 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -3.43965	SlogP: 2.7563	Reactive groups: 0

Topological Properties
Globularity: 0.0806363	Sterimol/B1: 2.84763	Sterimol/B2: 3.04993	Sterimol/B3: 4.57516
Sterimol/B4: 6.47303	Sterimol/L: 17.254

Surface and Volume Properties
Accessible surface: 560.277	Positive charged surface: 272.856	Negative charged surface: 287.421	Volume: 290.375
Hydrophobic surface: 442.655	Hydrophilic surface: 117.622

Pharmacophoric Properties
Hydrogen bond donors: 1	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.