MMsINC Database Search


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

MMsINC code: MMs03925390

Type: Neutral
Formula: C₂₀H₁₈O₂S

SMILES:

S(=O)(=O)(C(c1ccc(cc1)-c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C20H18O2S/c1-23(21,22)20(18-10-6-3-7-11-18)19-14-12-17(13-15-19)16-8-4-2-5-9-16/h2-15,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.654 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -5.66389	SlogP: 4.5831	Reactive groups: 0

Topological Properties
Globularity: 0.145415	Sterimol/B1: 2.21126	Sterimol/B2: 3.29155	Sterimol/B3: 4.57294
Sterimol/B4: 8.5794	Sterimol/L: 15.1996

Surface and Volume Properties
Accessible surface: 559.712	Positive charged surface: 267.299	Negative charged surface: 280.774	Volume: 311.875
Hydrophobic surface: 504.774	Hydrophilic surface: 54.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.