MMsINC Database Search


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

MMsINC code: MMs02156076

Type: Neutral
Formula: C₁₀H₁₁FN₂S

SMILES:

S1CCN=C1Nc1ccc(F)cc1C

InChI:

InChI=1/C10H11FN2S/c1-7-6-8(11)2-3-9(7)13-10-12-4-5-14-10/h2-3,6H,4-5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3347 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.33387	SlogP: 2.64882	Reactive groups: 0

Topological Properties
Globularity: 0.0588519	Sterimol/B1: 1.969	Sterimol/B2: 2.90808	Sterimol/B3: 2.96456
Sterimol/B4: 6.79853	Sterimol/L: 11.652

Surface and Volume Properties
Accessible surface: 401.637	Positive charged surface: 250.298	Negative charged surface: 151.338	Volume: 192
Hydrophobic surface: 330.367	Hydrophilic surface: 71.27

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.