MMsINC Database Search


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MMsINC code: MMs01037301

Type: Neutral
Formula: C₂₂H₁₆O₆S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)COc1ccc(OC)cc1)c2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.355 kcal/mol

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

Topological Properties
Globularity: 0.0439655	Sterimol/B1: 2.65994	Sterimol/B2: 4.19595	Sterimol/B3: 4.66584
Sterimol/B4: 7.41608	Sterimol/L: 19.9199

Surface and Volume Properties
Accessible surface: 680.673	Positive charged surface: 373.877	Negative charged surface: 301.317	Volume: 362.25
Hydrophobic surface: 512.107	Hydrophilic surface: 168.566

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.