MMsINC Database Search


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

MMsINC code: MMs02761212

Type: Neutral
Formula: C₁₈H₁₅FN₂S

SMILES:

S(Cc1ccc(F)cc1)c1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C18H15FN2S/c1-13-11-17(15-5-3-2-4-6-15)21-18(20-13)22-12-14-7-9-16(19)10-8-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1708 kcal/mol

Physical Properties
Molecular Weight: 310.396 g/mol	logS: -6.68233	SlogP: 5.14982	Reactive groups: 0

Topological Properties
Globularity: 0.0383283	Sterimol/B1: 1.969	Sterimol/B2: 3.61677	Sterimol/B3: 3.62185
Sterimol/B4: 8.85099	Sterimol/L: 17.8554

Surface and Volume Properties
Accessible surface: 570.844	Positive charged surface: 296.031	Negative charged surface: 269.221	Volume: 298.125
Hydrophobic surface: 508.325	Hydrophilic surface: 62.519

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.