MMsINC Database Search


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MMsINC code: MMs01509156

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc2c(cc1)cccc2)c1cc(F)ccc1

InChI:

InChI=1/C22H21FN2O4S/c23-19-6-3-7-21(15-19)30(27,28)25-12-10-24(11-13-25)22(26)16-29-20-9-8-17-4-1-2-5-18(17)14-20/h1-9,14-15H,10-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1382 kcal/mol

Physical Properties
Molecular Weight: 428.484 g/mol	logS: -5.53144	SlogP: 2.8908	Reactive groups: 0

Topological Properties
Globularity: 0.0498544	Sterimol/B1: 3.81585	Sterimol/B2: 3.90311	Sterimol/B3: 4.5386
Sterimol/B4: 6.31485	Sterimol/L: 20.3271

Surface and Volume Properties
Accessible surface: 681.83	Positive charged surface: 370.061	Negative charged surface: 300.698	Volume: 379.875
Hydrophobic surface: 585.646	Hydrophilic surface: 96.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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.