MMsINC Database Search


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MMsINC code: MMs03724638

Type: Neutral
Formula: C₁₆H₁₆O₄S₂

SMILES:

s1cccc1C(=O)CCC(S(=O)(=O)C)C(=O)c1ccccc1

InChI:

InChI=1/C16H16O4S2/c1-22(19,20)15(16(18)12-6-3-2-4-7-12)10-9-13(17)14-8-5-11-21-14/h2-8,11,15H,9-10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3449 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.79057	SlogP: 3.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0790747	Sterimol/B1: 2.52664	Sterimol/B2: 2.97358	Sterimol/B3: 4.12764
Sterimol/B4: 8.34683	Sterimol/L: 15.9418

Surface and Volume Properties
Accessible surface: 550.858	Positive charged surface: 244.585	Negative charged surface: 306.273	Volume: 298
Hydrophobic surface: 438.742	Hydrophilic surface: 112.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.