MMsINC Database Search


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

MMsINC code: MMs02668786

Type: Neutral
Formula: C₁₅H₁₂O₂S

SMILES:

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

InChI:

InChI=1/C15H12O2S/c16-14(12-7-3-1-4-8-12)11-18-15(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)=63.1555 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -4.83688	SlogP: 3.4429	Reactive groups: 0

Topological Properties
Globularity: 0.00273518	Sterimol/B1: 2.37296	Sterimol/B2: 2.37713	Sterimol/B3: 3.44393
Sterimol/B4: 4.38602	Sterimol/L: 17.0726

Surface and Volume Properties
Accessible surface: 491.852	Positive charged surface: 244.255	Negative charged surface: 247.597	Volume: 246.25
Hydrophobic surface: 399.231	Hydrophilic surface: 92.621

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.