MMsINC Database Search


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MMsINC code: MMs01386773

Type: Neutral
Formula: C₂₂H₁₉NO₇S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(C(OCC(=O)c2ccccc2)=O)c(O)cc1

InChI:

InChI=1/C22H19NO7S/c1-29-21-10-6-5-9-18(21)23-31(27,28)16-11-12-19(24)17(13-16)22(26)30-14-20(25)15-7-3-2-4-8-15/h2-13,23-24H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.416 kcal/mol

Physical Properties
Molecular Weight: 441.46 g/mol	logS: -5.21613	SlogP: 3.2413	Reactive groups: 0

Topological Properties
Globularity: 0.109798	Sterimol/B1: 2.29553	Sterimol/B2: 2.85767	Sterimol/B3: 6.95317
Sterimol/B4: 8.68709	Sterimol/L: 17.8768

Surface and Volume Properties
Accessible surface: 680.978	Positive charged surface: 393.227	Negative charged surface: 287.751	Volume: 386.25
Hydrophobic surface: 498.327	Hydrophilic surface: 182.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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.