MMsINC Database Search


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MMsINC code: MMs01460761

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂S

SMILES:

S(CC(=O)N(CC)CC)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C20H20FN3O2S/c1-3-23(4-2)18(25)13-27-20-22-16-11-7-5-9-14(16)19(26)24(20)17-12-8-6-10-15(17)21/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6003 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -5.97314	SlogP: 4.0752	Reactive groups: 0

Topological Properties
Globularity: 0.0791077	Sterimol/B1: 2.27727	Sterimol/B2: 5.19801	Sterimol/B3: 5.72009
Sterimol/B4: 8.42694	Sterimol/L: 14.8308

Surface and Volume Properties
Accessible surface: 637.641	Positive charged surface: 372.866	Negative charged surface: 264.775	Volume: 356.75
Hydrophobic surface: 512.968	Hydrophilic surface: 124.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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.