MMsINC Database Search


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MMsINC code: MMs01015400

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1cc(F)ccc1)c1nc2c(n1CC(=O)Nc1ccccc1CC)cncc2

InChI:

InChI=1/C23H21FN4OS/c1-2-17-7-3-4-9-19(17)26-22(29)14-28-21-13-25-11-10-20(21)27-23(28)30-15-16-6-5-8-18(24)12-16/h3-13H,2,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4601 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -6.79859	SlogP: 5.59657	Reactive groups: 0

Topological Properties
Globularity: 0.147935	Sterimol/B1: 2.42366	Sterimol/B2: 4.47962	Sterimol/B3: 7.14031
Sterimol/B4: 10.3964	Sterimol/L: 15.3283

Surface and Volume Properties
Accessible surface: 711.938	Positive charged surface: 431.495	Negative charged surface: 280.443	Volume: 394.875
Hydrophobic surface: 603.655	Hydrophilic surface: 108.283

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.