MMsINC Database Search


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

MMsINC code: MMs01488343

Type: Neutral
Formula: C₁₈H₁₇FN₄OS

SMILES:

S(CC(=O)N(C)c1ccccc1)c1nnc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C18H17FN4OS/c1-22(15-6-4-3-5-7-15)16(24)12-25-18-21-20-17(23(18)2)13-8-10-14(19)11-9-13/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6457 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.37161	SlogP: 3.7355	Reactive groups: 0

Topological Properties
Globularity: 0.0177475	Sterimol/B1: 2.09231	Sterimol/B2: 2.48517	Sterimol/B3: 3.64943
Sterimol/B4: 6.1129	Sterimol/L: 20.728

Surface and Volume Properties
Accessible surface: 610.795	Positive charged surface: 347.55	Negative charged surface: 263.245	Volume: 328.625
Hydrophobic surface: 513.458	Hydrophilic surface: 97.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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.