MMsINC Database Search


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

MMsINC code: MMs00373231

Type: Neutral
Formula: C₁₉H₂₃FN₄OS

SMILES:

S(CC(=O)NC1CCCCC1)c1nnc(n1CC=C)-c1ccccc1F

InChI:

InChI=1/C19H23FN4OS/c1-2-12-24-18(15-10-6-7-11-16(15)20)22-23-19(24)26-13-17(25)21-14-8-4-3-5-9-14/h2,6-7,10-11,14H,1,3-5,8-9,12-13H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3931 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -6.62111	SlogP: 4.0776	Reactive groups: 0

Topological Properties
Globularity: 0.041785	Sterimol/B1: 2.097	Sterimol/B2: 2.45009	Sterimol/B3: 5.08476
Sterimol/B4: 7.14043	Sterimol/L: 20.7215

Surface and Volume Properties
Accessible surface: 652.816	Positive charged surface: 403.063	Negative charged surface: 249.753	Volume: 355.125
Hydrophobic surface: 493.001	Hydrophilic surface: 159.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.