MMsINC Database Search


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

MMsINC code: MMs02103612

Type: Neutral
Formula: C₂₀H₂₆O₄S₂

SMILES:

S(=O)(=O)(CCCS(=O)(=O)Cc1ccc(cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C20H26O4S2/c1-20(2,3)18-12-10-17(11-13-18)16-25(21,22)14-7-15-26(23,24)19-8-5-4-6-9-19/h4-6,8-13H,7,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7395 kcal/mol

Physical Properties
Molecular Weight: 394.556 g/mol	logS: -5.62599	SlogP: 4.0293	Reactive groups: 0

Topological Properties
Globularity: 0.0318962	Sterimol/B1: 2.50155	Sterimol/B2: 2.89617	Sterimol/B3: 4.34255
Sterimol/B4: 4.78034	Sterimol/L: 21.7438

Surface and Volume Properties
Accessible surface: 676.744	Positive charged surface: 378.172	Negative charged surface: 298.572	Volume: 371.25
Hydrophobic surface: 515.567	Hydrophilic surface: 161.177

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.