MMsINC Database Search


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

MMsINC code: MMs02746164

Type: Neutral
Formula: C₉H₉FN₂S

SMILES:

S1CCN=C1Nc1ccc(F)cc1

InChI:

InChI=1/C9H9FN2S/c10-7-1-3-8(4-2-7)12-9-11-5-6-13-9/h1-4H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5773 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -3.1734	SlogP: 2.3404	Reactive groups: 0

Topological Properties
Globularity: 0.044825	Sterimol/B1: 2.097	Sterimol/B2: 3.20872	Sterimol/B3: 3.58785
Sterimol/B4: 4.58251	Sterimol/L: 11.8873

Surface and Volume Properties
Accessible surface: 378.778	Positive charged surface: 230.21	Negative charged surface: 148.569	Volume: 175.375
Hydrophobic surface: 299.814	Hydrophilic surface: 78.964

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.