MMsINC Database Search


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MMsINC code: MMs01066494

Type: Neutral
Formula: C₂₀H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(F)ccc1CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C20H20FN3O4S/c21-14-9-8-13(12-24-19(25)16-7-4-10-22-18(16)20(24)26)17(11-14)29(27,28)23-15-5-2-1-3-6-15/h4,7-11,15,23H,1-3,5-6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5245 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -4.20151	SlogP: 2.8943	Reactive groups: 0

Topological Properties
Globularity: 0.120215	Sterimol/B1: 3.23043	Sterimol/B2: 4.21145	Sterimol/B3: 4.69407
Sterimol/B4: 7.10319	Sterimol/L: 16.8943

Surface and Volume Properties
Accessible surface: 614.494	Positive charged surface: 351.177	Negative charged surface: 263.316	Volume: 358.625
Hydrophobic surface: 456.182	Hydrophilic surface: 158.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.