MMsINC Database Search


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MMsINC code: MMs01037330

Type: Neutral
Formula: C₂₂H₁₆O₆S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)COc1ccccc1)c2)-c1ccc(OC)cc1

InChI:

InChI=1/C22H16O6S/c1-25-15-9-7-14(8-10-15)18-11-17(12-19-21(18)28-22(24)29-19)27-20(23)13-26-16-5-3-2-4-6-16/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.437 kcal/mol

Physical Properties
Molecular Weight: 408.43 g/mol	logS: -7.44091	SlogP: 4.9511	Reactive groups: 0

Topological Properties
Globularity: 0.0496474	Sterimol/B1: 2.17148	Sterimol/B2: 3.10652	Sterimol/B3: 4.7868
Sterimol/B4: 9.16725	Sterimol/L: 20.799

Surface and Volume Properties
Accessible surface: 682.817	Positive charged surface: 375.778	Negative charged surface: 301.831	Volume: 361.5
Hydrophobic surface: 512.945	Hydrophilic surface: 169.872

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.