MMsINC Database Search


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MMsINC code: MMs01425134

Type: Neutral
Formula: C₁₄H₁₂O₅S₂

SMILES:

s1cccc1C(=O)COC(=O)c1cc(S(=O)(=O)C)ccc1

InChI:

InChI=1/C14H12O5S2/c1-21(17,18)11-5-2-4-10(8-11)14(16)19-9-12(15)13-6-3-7-20-13/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7321 kcal/mol

Physical Properties
Molecular Weight: 324.377 g/mol	logS: -3.81322	SlogP: 2.1913	Reactive groups: 0

Topological Properties
Globularity: 0.0202925	Sterimol/B1: 2.09043	Sterimol/B2: 2.61941	Sterimol/B3: 4.24354
Sterimol/B4: 6.06081	Sterimol/L: 17.685

Surface and Volume Properties
Accessible surface: 537.715	Positive charged surface: 239.031	Negative charged surface: 298.683	Volume: 272.75
Hydrophobic surface: 394	Hydrophilic surface: 143.715

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.