MMsINC Database Search


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

MMsINC code: MMs00592517

Type: Neutral
Formula: C₁₇H₁₁FN₂S

SMILES:

s1cc(nc1-c1c2c([nH]c1)cccc2)-c1ccc(F)cc1

InChI:

InChI=1/C17H11FN2S/c18-12-7-5-11(6-8-12)16-10-21-17(20-16)14-9-19-15-4-2-1-3-13(14)15/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1201 kcal/mol

Physical Properties
Molecular Weight: 294.353 g/mol	logS: -5.92023	SlogP: 5.0975	Reactive groups: 0

Topological Properties
Globularity: 3.28478e-07	Sterimol/B1: 2.17746	Sterimol/B2: 2.19254	Sterimol/B3: 2.76103
Sterimol/B4: 5.91946	Sterimol/L: 16.971

Surface and Volume Properties
Accessible surface: 511.013	Positive charged surface: 227.168	Negative charged surface: 278.002	Volume: 270.375
Hydrophobic surface: 448.656	Hydrophilic surface: 62.357

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.