MMsINC Database Search


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

MMsINC code: MMs02213212

Type: Neutral
Formula: C₁₅H₁₂OS

SMILES:

S=C(CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12OS/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.199 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -4.92424	SlogP: 3.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0167698	Sterimol/B1: 2.55597	Sterimol/B2: 2.93359	Sterimol/B3: 3.29365
Sterimol/B4: 5.69606	Sterimol/L: 15.0635

Surface and Volume Properties
Accessible surface: 466.276	Positive charged surface: 227.389	Negative charged surface: 238.887	Volume: 238.375
Hydrophobic surface: 391.022	Hydrophilic surface: 75.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.