MMsINC Database Search


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MMsINC code: MMs01756134

Type: Neutral
Formula: C₂₅H₂₁FN₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCc2ccc(F)cc2)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C25H21FN4O2S/c1-16-6-12-19(13-7-16)33(31,32)23-22-25(29-21-5-3-2-4-20(21)28-22)30(24(23)27)15-14-17-8-10-18(26)11-9-17/h2-13H,14-15,27H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.341 kcal/mol

Physical Properties
Molecular Weight: 460.533 g/mol	logS: -7.14137	SlogP: 4.95609	Reactive groups: 0

Topological Properties
Globularity: 0.080752	Sterimol/B1: 2.11875	Sterimol/B2: 2.98143	Sterimol/B3: 6.6054
Sterimol/B4: 10.6459	Sterimol/L: 18.5641

Surface and Volume Properties
Accessible surface: 722.744	Positive charged surface: 379.672	Negative charged surface: 343.072	Volume: 415.75
Hydrophobic surface: 609.923	Hydrophilic surface: 112.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.