MMsINC Database Search


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MMsINC code: MMs02163455

Type: Neutral
Formula: C₂₀H₂₁FN₄O₂S

SMILES:

S(=O)(=O)(n1nc(C)c(N=Nc2ccc(cc2)C(C)C)c1C)c1ccc(F)cc1

InChI:

InChI=1/C20H21FN4O2S/c1-13(2)16-5-9-18(10-6-16)22-23-20-14(3)24-25(15(20)4)28(26,27)19-11-7-17(21)8-12-19/h5-13H,1-4H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.469 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.0808	SlogP: 5.41484	Reactive groups: 0

Topological Properties
Globularity: 0.0671472	Sterimol/B1: 2.11884	Sterimol/B2: 4.20095	Sterimol/B3: 4.67682
Sterimol/B4: 8.07579	Sterimol/L: 18.5838

Surface and Volume Properties
Accessible surface: 661.275	Positive charged surface: 357.46	Negative charged surface: 303.815	Volume: 364
Hydrophobic surface: 547.924	Hydrophilic surface: 113.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.