MMsINC Database Search


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MMsINC code: MMs01393698

Type: Neutral
Formula: C₂₀H₁₈O₇S

SMILES:

S(=O)(=O)(CCC(OCC1=CC(Oc2c1ccc(OC)c2)=O)=O)c1ccccc1

InChI:

InChI=1/C20H18O7S/c1-25-15-7-8-17-14(11-20(22)27-18(17)12-15)13-26-19(21)9-10-28(23,24)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2261 kcal/mol

Physical Properties
Molecular Weight: 402.423 g/mol	logS: -5.05609	SlogP: 2.4048	Reactive groups: 1

Topological Properties
Globularity: 0.0239045	Sterimol/B1: 1.969	Sterimol/B2: 3.61648	Sterimol/B3: 3.61916
Sterimol/B4: 8.75861	Sterimol/L: 20.937

Surface and Volume Properties
Accessible surface: 671.488	Positive charged surface: 373.158	Negative charged surface: 298.329	Volume: 350.75
Hydrophobic surface: 500.653	Hydrophilic surface: 170.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.