MMsINC Database Search


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MMsINC code: MMs01455596

Type: Neutral
Formula: C₂₂H₂₄FN₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1c2c([nH]c1)cccc2)c1ccccc1F

InChI:

InChI=1/C22H24FN3O3S/c23-19-6-2-4-8-21(19)30(28,29)26-13-10-16(11-14-26)22(27)24-12-9-17-15-25-20-7-3-1-5-18(17)20/h1-8,15-16,25H,9-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6188 kcal/mol

Physical Properties
Molecular Weight: 429.516 g/mol	logS: -4.19412	SlogP: 3.06657	Reactive groups: 0

Topological Properties
Globularity: 0.0397466	Sterimol/B1: 2.5093	Sterimol/B2: 3.71892	Sterimol/B3: 4.0684
Sterimol/B4: 6.64546	Sterimol/L: 21.7408

Surface and Volume Properties
Accessible surface: 694.59	Positive charged surface: 411.638	Negative charged surface: 278.233	Volume: 390.375
Hydrophobic surface: 556.826	Hydrophilic surface: 137.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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.