MMsINC Database Search


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MMsINC code: MMs00283066

Type: Neutral
Formula: C₂₀H₁₇FN₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)C(=O)c1ccc(F)cc1)cccc2

InChI:

InChI=1/C20H17FN2O2S/c21-15-7-5-14(6-8-15)19(24)23-13-17(16-3-1-2-4-18(16)23)20(26)22-9-11-25-12-10-22/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.256 kcal/mol

Physical Properties
Molecular Weight: 368.432 g/mol	logS: -5.8225	SlogP: 3.4766	Reactive groups: 0

Topological Properties
Globularity: 0.169702	Sterimol/B1: 2.30645	Sterimol/B2: 3.72991	Sterimol/B3: 5.86657
Sterimol/B4: 7.45938	Sterimol/L: 15.637

Surface and Volume Properties
Accessible surface: 585.856	Positive charged surface: 317.915	Negative charged surface: 265.173	Volume: 334.625
Hydrophobic surface: 472.268	Hydrophilic surface: 113.588

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.