MMsINC Database Search


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MMsINC code: MMs00578196

Type: Neutral
Formula: C₂₀H₂₇FN₄O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1F)C)c1c(n(nc1C)CC)C

InChI:

InChI=1/C20H27FN4O3S/c1-5-25-15(4)19(14(3)23-25)29(27,28)24-10-8-16(9-11-24)20(26)22-18-12-13(2)6-7-17(18)21/h6-7,12,16H,5,8-11H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7568 kcal/mol

Physical Properties
Molecular Weight: 422.525 g/mol	logS: -3.65667	SlogP: 3.27316	Reactive groups: 0

Topological Properties
Globularity: 0.159762	Sterimol/B1: 2.50066	Sterimol/B2: 3.41736	Sterimol/B3: 5.72489
Sterimol/B4: 9.05627	Sterimol/L: 16.0646

Surface and Volume Properties
Accessible surface: 663.828	Positive charged surface: 413.819	Negative charged surface: 250.009	Volume: 388.5
Hydrophobic surface: 545.352	Hydrophilic surface: 118.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.