MMsINC Database Search


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

MMsINC code: MMs02132218

Type: Neutral
Formula: C₁₀H₁₁FN₂S

SMILES:

S1CCN=C1NCc1ccc(F)cc1

InChI:

InChI=1/C10H11FN2S/c11-9-3-1-8(2-4-9)7-13-10-12-5-6-14-10/h1-4H,5-7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.207 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.11744	SlogP: 2.2845	Reactive groups: 0

Topological Properties
Globularity: 0.061232	Sterimol/B1: 2.42196	Sterimol/B2: 3.27693	Sterimol/B3: 3.31788
Sterimol/B4: 4.81768	Sterimol/L: 13.6889

Surface and Volume Properties
Accessible surface: 412.509	Positive charged surface: 256.878	Negative charged surface: 155.632	Volume: 193.5
Hydrophobic surface: 325.421	Hydrophilic surface: 87.088

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.