MMsINC Database Search


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MMsINC code: MMs02031757

Type: Neutral
Formula: C₂₁H₂₀O₆S

SMILES:

S(Oc1ccc(OCc2ccccc2)cc1)(=O)(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H20O6S/c1-24-20-13-12-19(14-21(20)25-2)28(22,23)27-18-10-8-17(9-11-18)26-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.872 kcal/mol

Physical Properties
Molecular Weight: 400.451 g/mol	logS: -5.40125	SlogP: 4.3169	Reactive groups: 0

Topological Properties
Globularity: 0.0787799	Sterimol/B1: 2.55638	Sterimol/B2: 2.62881	Sterimol/B3: 5.38069
Sterimol/B4: 8.84489	Sterimol/L: 17.8798

Surface and Volume Properties
Accessible surface: 638.908	Positive charged surface: 385.374	Negative charged surface: 253.534	Volume: 362.125
Hydrophobic surface: 540.818	Hydrophilic surface: 98.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.