MMsINC Database Search


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MMsINC code: MMs00173602

Type: Neutral
Formula: C₂₂H₂₀FN₃O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C22H20FN3O2S/c23-17-5-3-16(4-6-17)21(27)24-18-7-9-19(10-8-18)25-11-13-26(14-12-25)22(28)20-2-1-15-29-20/h1-10,15H,11-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.261 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -5.36725	SlogP: 4.1019	Reactive groups: 0

Topological Properties
Globularity: 0.0206025	Sterimol/B1: 2.22089	Sterimol/B2: 3.36092	Sterimol/B3: 4.47401
Sterimol/B4: 5.4226	Sterimol/L: 22.3958

Surface and Volume Properties
Accessible surface: 656.317	Positive charged surface: 357.784	Negative charged surface: 298.533	Volume: 371.75
Hydrophobic surface: 573.611	Hydrophilic surface: 82.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.