MMsINC Database Search


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

MMsINC code: MMs01709303

Type: Neutral
Formula: C₁₉H₁₇FN₄OS

SMILES:

s1c(ccc1C(=O)N1CCN(CC1)c1ncccn1)-c1ccc(F)cc1

InChI:

InChI=1/C19H17FN4OS/c20-15-4-2-14(3-5-15)16-6-7-17(26-16)18(25)23-10-12-24(13-11-23)19-21-8-1-9-22-19/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.489 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -5.29704	SlogP: 3.3066	Reactive groups: 0

Topological Properties
Globularity: 0.0460589	Sterimol/B1: 2.17473	Sterimol/B2: 3.23083	Sterimol/B3: 4.66013
Sterimol/B4: 7.4559	Sterimol/L: 18.1297

Surface and Volume Properties
Accessible surface: 606.131	Positive charged surface: 382.92	Negative charged surface: 223.21	Volume: 332
Hydrophobic surface: 537.12	Hydrophilic surface: 69.011

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.