MMsINC Database Search


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MMsINC code: MMs02757029

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1cc(OC)ccc1)c1ccc(F)cc1

InChI:

InChI=1/C22H21FN2O4S/c1-29-20-9-5-8-19(14-20)24-22(26)16-25(15-17-6-3-2-4-7-17)30(27,28)21-12-10-18(23)11-13-21/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2888 kcal/mol

Physical Properties
Molecular Weight: 428.484 g/mol	logS: -5.40813	SlogP: 3.9303	Reactive groups: 0

Topological Properties
Globularity: 0.074875	Sterimol/B1: 4.03929	Sterimol/B2: 4.1355	Sterimol/B3: 4.64193
Sterimol/B4: 8.30789	Sterimol/L: 18.3188

Surface and Volume Properties
Accessible surface: 672.39	Positive charged surface: 390.74	Negative charged surface: 281.65	Volume: 388.125
Hydrophobic surface: 581.215	Hydrophilic surface: 91.175

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.