MMsINC Database Search


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MMsINC code: MMs03478587

Type: Neutral
Formula: C₂₁H₂₀FN₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1ccccc1F)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.514 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -5.3988	SlogP: 5.1613	Reactive groups: 0

Topological Properties
Globularity: 0.112951	Sterimol/B1: 2.46493	Sterimol/B2: 5.77919	Sterimol/B3: 5.89081
Sterimol/B4: 8.1014	Sterimol/L: 15.8197

Surface and Volume Properties
Accessible surface: 621.439	Positive charged surface: 391.947	Negative charged surface: 229.491	Volume: 360.375
Hydrophobic surface: 542.048	Hydrophilic surface: 79.391

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.