MMsINC Database Search


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MMsINC code: MMs00075717

Type: Neutral
Formula: C₁₅H₁₃FN₂O₂S

SMILES:

S(=O)(=O)(C)c1nc2c(n1Cc1ccccc1F)cccc2

InChI:

InChI=1/C15H13FN2O2S/c1-21(19,20)15-17-13-8-4-5-9-14(13)18(15)10-11-6-2-3-7-12(11)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.361 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -4.5039	SlogP: 2.8936	Reactive groups: 0

Topological Properties
Globularity: 0.150911	Sterimol/B1: 2.32071	Sterimol/B2: 3.05912	Sterimol/B3: 4.40365
Sterimol/B4: 9.402	Sterimol/L: 12.7102

Surface and Volume Properties
Accessible surface: 478.393	Positive charged surface: 249.44	Negative charged surface: 228.953	Volume: 262.75
Hydrophobic surface: 399.022	Hydrophilic surface: 79.371

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.