MMsINC Database Search


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

MMsINC code: MMs00252799

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂S

SMILES:

S(=O)(=O)(N1CCC(n2nnc3cc(F)ccc23)CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19FN4O2S/c22-17-6-8-21-20(14-17)23-24-26(21)18-9-11-25(12-10-18)29(27,28)19-7-5-15-3-1-2-4-16(15)13-19/h1-8,13-14,18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4335 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -5.48381	SlogP: 3.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0740129	Sterimol/B1: 2.89808	Sterimol/B2: 3.59591	Sterimol/B3: 4.46762
Sterimol/B4: 6.68255	Sterimol/L: 19.4059

Surface and Volume Properties
Accessible surface: 640.671	Positive charged surface: 319.912	Negative charged surface: 309.688	Volume: 360.875
Hydrophobic surface: 537.314	Hydrophilic surface: 103.357

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.