MMsINC Database Search


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MMsINC code: MMs01015379

Type: Neutral
Formula: C₂₂H₁₉FN₄OS

SMILES:

S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)Nc1cc(F)ccc1)cncc2

InChI:

InChI=1/C22H19FN4OS/c1-15-4-2-5-16(10-15)14-29-22-26-19-8-9-24-12-20(19)27(22)13-21(28)25-18-7-3-6-17(23)11-18/h2-12H,13-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6488 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -6.59682	SlogP: 5.34262	Reactive groups: 0

Topological Properties
Globularity: 0.114822	Sterimol/B1: 2.49836	Sterimol/B2: 4.6118	Sterimol/B3: 5.26013
Sterimol/B4: 10.4799	Sterimol/L: 14.983

Surface and Volume Properties
Accessible surface: 693.453	Positive charged surface: 417.677	Negative charged surface: 275.776	Volume: 377.125
Hydrophobic surface: 596.367	Hydrophilic surface: 97.086

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.