MMsINC Database Search


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MMsINC code: MMs01575780

Type: Neutral
Formula: C₂₀H₂₀N₂O₆S

SMILES:

S(CC(=O)c1cc(OC)c(OC)cc1)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O6S/c1-24-15-7-5-12(9-17(15)26-3)14(23)11-29-20-22-21-19(28-20)13-6-8-16(25-2)18(10-13)27-4/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.701 kcal/mol

Physical Properties
Molecular Weight: 416.454 g/mol	logS: -7.27582	SlogP: 3.746	Reactive groups: 0

Topological Properties
Globularity: 0.00425361	Sterimol/B1: 2.37595	Sterimol/B2: 2.38958	Sterimol/B3: 3.06158
Sterimol/B4: 7.13697	Sterimol/L: 22.3699

Surface and Volume Properties
Accessible surface: 716.558	Positive charged surface: 499.511	Negative charged surface: 217.048	Volume: 375.125
Hydrophobic surface: 539.338	Hydrophilic surface: 177.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.