MMsINC Database Search


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MMsINC code: MMs00222983

Type: Neutral
Formula: C₂₁H₂₀FN₃OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C21H20FN3OS/c1-24-19(16-8-10-17(22)11-9-16)13-23-21(24)27-14-20(26)25-12-4-6-15-5-2-3-7-18(15)25/h2-3,5,7-11,13H,4,6,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9866 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -6.47249	SlogP: 4.65687	Reactive groups: 0

Topological Properties
Globularity: 0.012158	Sterimol/B1: 2.76442	Sterimol/B2: 2.81921	Sterimol/B3: 3.09112
Sterimol/B4: 6.97664	Sterimol/L: 20.6122

Surface and Volume Properties
Accessible surface: 634.193	Positive charged surface: 394.191	Negative charged surface: 240.002	Volume: 354.75
Hydrophobic surface: 560.662	Hydrophilic surface: 73.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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.