MMsINC Database Search


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MMsINC code: MMs00160581

Type: Neutral
Formula: C₂₂H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C22H22FN3O3S/c1-17-4-10-21(11-5-17)30(28,29)26(15-18-6-8-20(23)9-7-18)16-22(27)25-14-19-3-2-12-24-13-19/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)=65.8186 kcal/mol

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

Topological Properties
Globularity: 0.0792594	Sterimol/B1: 2.33554	Sterimol/B2: 2.83013	Sterimol/B3: 5.12227
Sterimol/B4: 12.3645	Sterimol/L: 16.8817

Surface and Volume Properties
Accessible surface: 687.694	Positive charged surface: 407.75	Negative charged surface: 279.943	Volume: 393.25
Hydrophobic surface: 584.108	Hydrophilic surface: 103.586

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.