MMsINC Database Search


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MMsINC code: MMs03224766

Type: Neutral
Formula: C₁₇H₂₀O₂S₂

SMILES:

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

InChI:

InChI=1/C17H20O2S2/c1-14-4-8-16(9-5-14)20(18)12-3-13-21(19)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1763 kcal/mol

Physical Properties
Molecular Weight: 320.477 g/mol	logS: -4.90917	SlogP: 3.60894	Reactive groups: 0

Topological Properties
Globularity: 0.0581384	Sterimol/B1: 2.11503	Sterimol/B2: 3.60741	Sterimol/B3: 3.71926
Sterimol/B4: 6.39174	Sterimol/L: 19.3471

Surface and Volume Properties
Accessible surface: 595.923	Positive charged surface: 366.378	Negative charged surface: 229.546	Volume: 309.125
Hydrophobic surface: 506.626	Hydrophilic surface: 89.297

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.