MMsINC Database Search


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

MMsINC code: MMs02609837

Type: Neutral
Formula: C₁₂H₁₁FN₂O₂S₂

SMILES:

S(=O)(=O)(C)c1cnc(SC)nc1-c1cc(F)ccc1

InChI:

InChI=1/C12H11FN2O2S2/c1-18-12-14-7-10(19(2,16)17)11(15-12)8-4-3-5-9(13)6-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.334 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -4.74173	SlogP: 2.4081	Reactive groups: 0

Topological Properties
Globularity: 0.128296	Sterimol/B1: 3.23729	Sterimol/B2: 3.49547	Sterimol/B3: 3.8714
Sterimol/B4: 6.32508	Sterimol/L: 13.9467

Surface and Volume Properties
Accessible surface: 470.465	Positive charged surface: 234.34	Negative charged surface: 234.389	Volume: 244
Hydrophobic surface: 346.975	Hydrophilic surface: 123.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.