MMsINC Database Search


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MMsINC code: MMs00367950

Type: Neutral
Formula: C₂₀H₁₉FN₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1CC)-c1ccc(F)cc1

InChI:

InChI=1/C20H19FN4OS/c1-2-24-19(15-7-9-16(21)10-8-15)22-23-20(24)27-13-18(26)25-12-11-14-5-3-4-6-17(14)25/h3-10H,2,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.314 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.88269	SlogP: 4.05187	Reactive groups: 0

Topological Properties
Globularity: 0.0150083	Sterimol/B1: 2.13556	Sterimol/B2: 2.43006	Sterimol/B3: 3.62746
Sterimol/B4: 8.02616	Sterimol/L: 18.6849

Surface and Volume Properties
Accessible surface: 628.931	Positive charged surface: 361.222	Negative charged surface: 267.709	Volume: 348.125
Hydrophobic surface: 509.862	Hydrophilic surface: 119.069

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.