MMsINC Database Search


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

MMsINC code: MMs02365837

Type: Neutral
Formula: C₂₀H₁₆O₂S

SMILES:

s1c(C(=O)C)c(c(-c2ccccc2)c1C(=O)C)-c1ccccc1

InChI:

InChI=1/C20H16O2S/c1-13(21)19-17(15-9-5-3-6-10-15)18(20(23-19)14(2)22)16-11-7-4-8-12-16/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1573 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -6.82177	SlogP: 5.4873	Reactive groups: 0

Topological Properties
Globularity: 0.165039	Sterimol/B1: 1.99775	Sterimol/B2: 3.4196	Sterimol/B3: 3.80367
Sterimol/B4: 8.90615	Sterimol/L: 11.431

Surface and Volume Properties
Accessible surface: 536.229	Positive charged surface: 309.748	Negative charged surface: 226.481	Volume: 308.375
Hydrophobic surface: 489.978	Hydrophilic surface: 46.251

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.