MMsINC Database Search


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MMsINC code: MMs01458802

Type: Neutral
Formula: C₁₆H₁₁F₂N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C16H11F2N3O2S/c17-9-5-6-13(11(18)7-9)21-15(23)10-3-1-2-4-12(10)20-16(21)24-8-14(19)22/h1-7H,8H2,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9772 kcal/mol

Physical Properties
Molecular Weight: 347.345 g/mol	logS: -5.82568	SlogP: 2.8312	Reactive groups: 0

Topological Properties
Globularity: 0.0883582	Sterimol/B1: 2.98181	Sterimol/B2: 3.62385	Sterimol/B3: 3.86923
Sterimol/B4: 9.62978	Sterimol/L: 14.3383

Surface and Volume Properties
Accessible surface: 547.507	Positive charged surface: 283.915	Negative charged surface: 263.592	Volume: 286.125
Hydrophobic surface: 382.034	Hydrophilic surface: 165.473

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.