MMsINC Database Search


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

MMsINC code: MMs03461360

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(=O)(\C=C/c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C15H14O2S/c1-17-14-9-7-13(8-10-14)11-12-18(16)15-5-3-2-4-6-15/h2-12H,1H3/b12-11-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.19 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.7659	SlogP: 3.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0560449	Sterimol/B1: 2.86931	Sterimol/B2: 2.94506	Sterimol/B3: 3.72405
Sterimol/B4: 5.07093	Sterimol/L: 16.2842

Surface and Volume Properties
Accessible surface: 492.975	Positive charged surface: 289.608	Negative charged surface: 203.367	Volume: 250.25
Hydrophobic surface: 449.833	Hydrophilic surface: 43.142

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.