MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01835202

Type: Neutral
Formula: C₂₄H₁₉FN₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccc(F)cc2)c1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C24H19FN4O2S/c1-15-5-4-6-18(13-15)32(30,31)22-21-24(28-20-8-3-2-7-19(20)27-21)29(23(22)26)14-16-9-11-17(25)12-10-16/h2-13H,14,26H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.349 kcal/mol

Physical Properties
Molecular Weight: 446.506 g/mol	logS: -7.0799	SlogP: 4.76172	Reactive groups: 0

Topological Properties
Globularity: 0.0775939	Sterimol/B1: 3.47057	Sterimol/B2: 4.8357	Sterimol/B3: 5.79315
Sterimol/B4: 7.30347	Sterimol/L: 16.9942

Surface and Volume Properties
Accessible surface: 682.61	Positive charged surface: 354.075	Negative charged surface: 328.535	Volume: 396.5
Hydrophobic surface: 565.618	Hydrophilic surface: 116.992

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.