MMsINC Database Search


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MMsINC code: MMs02650448

Type: Neutral
Formula: C₁₆H₁₆O₄S₂

SMILES:

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

InChI:

InChI=1/C16H16O4S2/c1-12-4-8-15(9-5-12)21(17,18)14(3)22(19,20)16-10-6-13(2)7-11-16/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6233 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -5.02618	SlogP: 3.02224	Reactive groups: 0

Topological Properties
Globularity: 0.062294	Sterimol/B1: 2.6671	Sterimol/B2: 3.59498	Sterimol/B3: 4.71229
Sterimol/B4: 6.4746	Sterimol/L: 16.273

Surface and Volume Properties
Accessible surface: 539.026	Positive charged surface: 257.928	Negative charged surface: 281.098	Volume: 298.625
Hydrophobic surface: 420.244	Hydrophilic surface: 118.782

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

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Ions/Tautomers related molecules: no related molecules available.