MMsINC Database Search


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MMsINC code: MMs02715007

Type: Neutral
Formula: C₁₉H₁₆FN₃OS

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccccc1F)c1nc(ccn1)C

InChI:

InChI=1/C19H16FN3OS/c1-13-10-11-21-19(22-13)25-12-14-6-8-15(9-7-14)18(24)23-17-5-3-2-4-16(17)20/h2-11H,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6289 kcal/mol

Physical Properties
Molecular Weight: 353.421 g/mol	logS: -6.25714	SlogP: 4.73512	Reactive groups: 0

Topological Properties
Globularity: 0.0272876	Sterimol/B1: 2.33442	Sterimol/B2: 2.77348	Sterimol/B3: 4.74408
Sterimol/B4: 5.22257	Sterimol/L: 21.1766

Surface and Volume Properties
Accessible surface: 622.327	Positive charged surface: 355.648	Negative charged surface: 266.679	Volume: 326.875
Hydrophobic surface: 524.94	Hydrophilic surface: 97.387

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.