MMsINC Database Search


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

MMsINC code: MMs03172915

Type: Neutral
Formula: C₂₆H₂₂O₂S

SMILES:

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

InChI:

InChI=1/C26H22O2S/c1-21-17-19-25(20-18-21)29(27,28)26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.119 kcal/mol

Physical Properties
Molecular Weight: 398.526 g/mol	logS: -7.30319	SlogP: 6.07232	Reactive groups: 0

Topological Properties
Globularity: 0.269338	Sterimol/B1: 4.03629	Sterimol/B2: 5.8073	Sterimol/B3: 5.96239
Sterimol/B4: 6.17912	Sterimol/L: 15.545

Surface and Volume Properties
Accessible surface: 599.958	Positive charged surface: 331.161	Negative charged surface: 268.797	Volume: 384.375
Hydrophobic surface: 561.717	Hydrophilic surface: 38.241

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.