MMsINC Database Search


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MMsINC code: MMs01454075

Type: Neutral
Formula: C₂₃H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C(=O)NCc1ccccc1F

InChI:

InChI=1/C23H21FN2O3S/c24-22-8-4-3-6-19(22)15-25-23(27)18-9-11-21(12-10-18)30(28,29)26-14-13-17-5-1-2-7-20(17)16-26/h1-12H,13-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2716 kcal/mol

Physical Properties
Molecular Weight: 424.496 g/mol	logS: -5.45922	SlogP: 4.03547	Reactive groups: 0

Topological Properties
Globularity: 0.0509788	Sterimol/B1: 3.06157	Sterimol/B2: 3.65827	Sterimol/B3: 5.65368
Sterimol/B4: 5.83364	Sterimol/L: 20.4656

Surface and Volume Properties
Accessible surface: 685.079	Positive charged surface: 364.695	Negative charged surface: 320.384	Volume: 382.75
Hydrophobic surface: 585.065	Hydrophilic surface: 100.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.