MMsINC Database Search


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

MMsINC code: MMs00931914

Type: Neutral
Formula: C₂₃H₂₂FN₃S

SMILES:

S(CCCCC)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(F)ccc1

InChI:

InChI=1/C23H22FN3S/c1-2-3-7-13-28-23-21-20(17-9-5-4-6-10-17)15-27(22(21)25-16-26-23)19-12-8-11-18(24)14-19/h4-6,8-12,14-16H,2-3,7,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4445 kcal/mol

Physical Properties
Molecular Weight: 391.514 g/mol	logS: -9.14601	SlogP: 6.5089	Reactive groups: 0

Topological Properties
Globularity: 0.0344877	Sterimol/B1: 3.19996	Sterimol/B2: 3.22682	Sterimol/B3: 3.75351
Sterimol/B4: 8.86897	Sterimol/L: 20.041

Surface and Volume Properties
Accessible surface: 684.269	Positive charged surface: 438.35	Negative charged surface: 241.071	Volume: 383.375
Hydrophobic surface: 589.793	Hydrophilic surface: 94.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.