MMsINC Database Search


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

MMsINC code: MMs01371061

Type: Neutral
Formula: C₁₁H₁₁FN₂S

SMILES:

S\1C=C(N(C)/C/1=N/C)c1ccccc1F

InChI:

InChI=1/C11H11FN2S/c1-13-11-14(2)10(7-15-11)8-5-3-4-6-9(8)12/h3-7H,1-2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8832 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -2.75386	SlogP: 2.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0815529	Sterimol/B1: 3.01132	Sterimol/B2: 3.08363	Sterimol/B3: 3.61799
Sterimol/B4: 4.08382	Sterimol/L: 13.581

Surface and Volume Properties
Accessible surface: 417.036	Positive charged surface: 262.486	Negative charged surface: 154.55	Volume: 207.5
Hydrophobic surface: 359.192	Hydrophilic surface: 57.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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.