MMsINC Database Search


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

MMsINC code: MMs00679817

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₂S

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1ccc(F)cc1

InChI:

InChI=1/C16H14ClFN2O2S/c1-2-22-14-8-3-10(9-13(14)17)15(21)20-16(23)19-12-6-4-11(18)5-7-12/h3-9H,2H2,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.021 kcal/mol

Physical Properties
Molecular Weight: 352.817 g/mol	logS: -6.22522	SlogP: 4.0046	Reactive groups: 0

Topological Properties
Globularity: 0.0121662	Sterimol/B1: 2.74622	Sterimol/B2: 2.79298	Sterimol/B3: 4.38742
Sterimol/B4: 4.71015	Sterimol/L: 20.0263

Surface and Volume Properties
Accessible surface: 585.853	Positive charged surface: 290.332	Negative charged surface: 295.522	Volume: 300.875
Hydrophobic surface: 452.238	Hydrophilic surface: 133.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.