MMsINC Database Search


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MMsINC code: MMs00160566

Type: Neutral
Formula: C₂₂H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)CC(=O)NCc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C22H22FN3O3S/c1-17-6-8-20(9-7-17)30(28,29)26(15-19-4-2-3-5-21(19)23)16-22(27)25-14-18-10-12-24-13-11-18/h2-13H,14-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4897 kcal/mol

Physical Properties
Molecular Weight: 427.5 g/mol	logS: -4.51757	SlogP: 3.56922	Reactive groups: 0

Topological Properties
Globularity: 0.104987	Sterimol/B1: 2.41704	Sterimol/B2: 2.53768	Sterimol/B3: 5.24668
Sterimol/B4: 12.4247	Sterimol/L: 15.5862

Surface and Volume Properties
Accessible surface: 677.506	Positive charged surface: 424.502	Negative charged surface: 253.005	Volume: 392.125
Hydrophobic surface: 577.726	Hydrophilic surface: 99.78

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.