MMsINC Database Search


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MMsINC code: MMs00896937

Type: Neutral
Formula: C₂₃H₂₀FN₃OS

SMILES:

S(Cc1ccc(F)cc1)c1nc(NCc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C23H20FN3OS/c1-28-19-12-8-16(9-13-19)14-25-22-20-4-2-3-5-21(20)26-23(27-22)29-15-17-6-10-18(24)11-7-17/h2-13H,14-15H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5334 kcal/mol

Physical Properties
Molecular Weight: 405.497 g/mol	logS: -7.74644	SlogP: 6.2147	Reactive groups: 0

Topological Properties
Globularity: 0.044379	Sterimol/B1: 2.97092	Sterimol/B2: 3.18572	Sterimol/B3: 4.78939
Sterimol/B4: 8.99422	Sterimol/L: 21.518

Surface and Volume Properties
Accessible surface: 715.161	Positive charged surface: 415.669	Negative charged surface: 293.795	Volume: 381.625
Hydrophobic surface: 618.164	Hydrophilic surface: 96.997

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.