MMsINC Database Search


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

MMsINC code: MMs01015409

Type: Neutral
Formula: C₁₉H₁₉FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)N1CCCC1)cncc2

InChI:

InChI=1/C19H19FN4OS/c20-15-5-3-14(4-6-15)13-26-19-22-16-7-8-21-11-17(16)24(19)12-18(25)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1398 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -4.74543	SlogP: 4.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0895758	Sterimol/B1: 2.43877	Sterimol/B2: 4.69774	Sterimol/B3: 5.11744
Sterimol/B4: 8.58712	Sterimol/L: 15.5311

Surface and Volume Properties
Accessible surface: 638.192	Positive charged surface: 426.399	Negative charged surface: 211.793	Volume: 341.25
Hydrophobic surface: 547.862	Hydrophilic surface: 90.33

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.