MMsINC Database Search


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

MMsINC code: MMs02712744

Type: Neutral
Formula: C₁₃H₁₂FN₃S

SMILES:

S=C(Nc1cc(F)ccc1)Nc1nc(ccc1)C

InChI:

InChI=1/C13H12FN3S/c1-9-4-2-7-12(15-9)17-13(18)16-11-6-3-5-10(14)8-11/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7797 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -4.13018	SlogP: 3.33802	Reactive groups: 0

Topological Properties
Globularity: 0.0326992	Sterimol/B1: 1.99386	Sterimol/B2: 2.53585	Sterimol/B3: 3.32915
Sterimol/B4: 6.7267	Sterimol/L: 14.4064

Surface and Volume Properties
Accessible surface: 472.333	Positive charged surface: 263.702	Negative charged surface: 208.631	Volume: 238.625
Hydrophobic surface: 381.819	Hydrophilic surface: 90.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.