MMsINC Database Search


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

MMsINC code: MMs02791448

Type: Neutral
Formula: C₁₄H₁₂OS

SMILES:

SCc1ccccc1-c1ccc(cc1)C=O

InChI:

InChI=1/C14H12OS/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4371 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -4.77939	SlogP: 3.8623	Reactive groups: 1

Topological Properties
Globularity: 0.10805	Sterimol/B1: 3.12363	Sterimol/B2: 3.5984	Sterimol/B3: 4.19016
Sterimol/B4: 5.43797	Sterimol/L: 13.3698

Surface and Volume Properties
Accessible surface: 444.665	Positive charged surface: 251.248	Negative charged surface: 190.808	Volume: 224.75
Hydrophobic surface: 331.489	Hydrophilic surface: 113.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.