MMsINC Database Search


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MMsINC code: MMs02038001

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂S

SMILES:

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

InChI:

InChI=1/C17H17FN2O2S/c1-2-11-23(21,22)17-19-15-9-5-6-10-16(15)20(17)12-13-7-3-4-8-14(13)18/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6597 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -5.03288	SlogP: 3.6738	Reactive groups: 0

Topological Properties
Globularity: 0.112891	Sterimol/B1: 2.75216	Sterimol/B2: 5.1268	Sterimol/B3: 5.1696
Sterimol/B4: 6.99472	Sterimol/L: 13.8274

Surface and Volume Properties
Accessible surface: 542.625	Positive charged surface: 309.905	Negative charged surface: 232.72	Volume: 298.5
Hydrophobic surface: 447.731	Hydrophilic surface: 94.894

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.