MMsINC Database Search


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

MMsINC code: MMs02279665

Type: Neutral
Formula: C₁₈H₁₃FO₂S₂

SMILES:

s1cccc1C(=O)CC(C(=O)c1ccc(F)cc1)c1ccsc1

InChI:

InChI=1/C18H13FO2S2/c19-14-5-3-12(4-6-14)18(21)15(13-7-9-22-11-13)10-16(20)17-2-1-8-23-17/h1-9,11,15H,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0515 kcal/mol

Physical Properties
Molecular Weight: 344.43 g/mol	logS: -5.13029	SlogP: 5.1882	Reactive groups: 0

Topological Properties
Globularity: 0.111993	Sterimol/B1: 3.11129	Sterimol/B2: 3.5147	Sterimol/B3: 5.32792
Sterimol/B4: 6.69555	Sterimol/L: 16.1915

Surface and Volume Properties
Accessible surface: 553.43	Positive charged surface: 223.447	Negative charged surface: 329.984	Volume: 303.875
Hydrophobic surface: 512.632	Hydrophilic surface: 40.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.