MMsINC Database Search


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

MMsINC code: MMs01019550

Type: Neutral
Formula: C₁₇H₁₈FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCCC)-c1ccccc1F)C

InChI:

InChI=1/C17H18FN3OS/c1-3-4-9-19-16(22)14-10-12-15(20-21(2)17(12)23-14)11-7-5-6-8-13(11)18/h5-8,10H,3-4,9H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8328 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.01327	SlogP: 4.33	Reactive groups: 0

Topological Properties
Globularity: 0.00867822	Sterimol/B1: 2.38564	Sterimol/B2: 2.44591	Sterimol/B3: 5.31407
Sterimol/B4: 6.13073	Sterimol/L: 19.2721

Surface and Volume Properties
Accessible surface: 596.057	Positive charged surface: 362.777	Negative charged surface: 227.043	Volume: 308.75
Hydrophobic surface: 506.549	Hydrophilic surface: 89.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.