MMsINC Database Search


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MMsINC code: MMs01823312

Type: Neutral
Formula: C₂₄H₁₉FN₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCc2ccc(F)cc2)c1N)cccc3)c1ccccc1

InChI:

InChI=1/C24H19FN4O2S/c25-17-12-10-16(11-13-17)14-15-29-23(26)22(32(30,31)18-6-2-1-3-7-18)21-24(29)28-20-9-5-4-8-19(20)27-21/h1-13H,14-15,26H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.761 kcal/mol

Physical Properties
Molecular Weight: 446.506 g/mol	logS: -6.66745	SlogP: 4.64767	Reactive groups: 0

Topological Properties
Globularity: 0.0656054	Sterimol/B1: 2.29366	Sterimol/B2: 3.26344	Sterimol/B3: 5.87296
Sterimol/B4: 10.9415	Sterimol/L: 17.5643

Surface and Volume Properties
Accessible surface: 687.708	Positive charged surface: 351.073	Negative charged surface: 336.635	Volume: 397.75
Hydrophobic surface: 580.012	Hydrophilic surface: 107.696

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.