MMsINC Database Search


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

MMsINC code: MMs02244703

Type: Neutral
Formula: C₁₉H₂₀O₄S

SMILES:

S(=O)(=O)(\C=C\c1ccc(OCC)cc1OC)\C=C\c1ccccc1

InChI:

InChI=1/C19H20O4S/c1-3-23-18-10-9-17(19(15-18)22-2)12-14-24(20,21)13-11-16-7-5-4-6-8-16/h4-15H,3H2,1-2H3/b13-11+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2993 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -4.21062	SlogP: 4.1503	Reactive groups: 0

Topological Properties
Globularity: 0.0641973	Sterimol/B1: 2.53863	Sterimol/B2: 4.2852	Sterimol/B3: 4.98054
Sterimol/B4: 9.02904	Sterimol/L: 18.6695

Surface and Volume Properties
Accessible surface: 639.579	Positive charged surface: 373.763	Negative charged surface: 265.817	Volume: 331.5
Hydrophobic surface: 542.578	Hydrophilic surface: 97.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.