MMsINC Database Search


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

MMsINC code: MMs01819431

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂S

SMILES:

S1CC2N(C1c1cc(F)ccc1)C(=O)N(C2=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H15FN2O2S/c22-15-8-3-7-14(11-15)20-24-18(12-27-20)19(25)23(21(24)26)17-10-4-6-13-5-1-2-9-16(13)17/h1-11,18,20H,12H2/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.816 kcal/mol

Physical Properties
Molecular Weight: 378.427 g/mol	logS: -6.71457	SlogP: 4.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0927598	Sterimol/B1: 2.44522	Sterimol/B2: 3.83931	Sterimol/B3: 3.93848
Sterimol/B4: 7.82434	Sterimol/L: 15.3274

Surface and Volume Properties
Accessible surface: 582.29	Positive charged surface: 272.09	Negative charged surface: 301.317	Volume: 336.375
Hydrophobic surface: 475.311	Hydrophilic surface: 106.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.