MMsINC Database Search


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MMsINC code: MMs02154661

Type: Neutral
Formula: C₂₀H₁₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1cc2c(Oc3ncccc3C2=O)cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H16N2O6S/c1-26-17-8-6-13(11-18(17)27-2)29(24,25)22-12-5-7-16-15(10-12)19(23)14-4-3-9-21-20(14)28-16/h3-11,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5898 kcal/mol

Physical Properties
Molecular Weight: 412.422 g/mol	logS: -4.82236	SlogP: 3.2363	Reactive groups: 0

Topological Properties
Globularity: 0.211938	Sterimol/B1: 2.53055	Sterimol/B2: 3.80617	Sterimol/B3: 6.15962
Sterimol/B4: 8.64117	Sterimol/L: 15.2565

Surface and Volume Properties
Accessible surface: 617.573	Positive charged surface: 395.661	Negative charged surface: 221.912	Volume: 350.5
Hydrophobic surface: 452.476	Hydrophilic surface: 165.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.