MMsINC Database Search


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MMsINC code: MMs01716158

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCC(OCC(=O)N1c2c(CC1C)cccc2)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-14-7-9-17(10-8-14)28(25,26)21-12-20(24)27-13-19(23)22-15(2)11-16-5-3-4-6-18(16)22/h3-10,15,21H,11-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7813 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.50647	SlogP: 1.79429	Reactive groups: 1

Topological Properties
Globularity: 0.0489461	Sterimol/B1: 2.50306	Sterimol/B2: 3.36041	Sterimol/B3: 6.42936
Sterimol/B4: 6.87586	Sterimol/L: 19.5845

Surface and Volume Properties
Accessible surface: 676.356	Positive charged surface: 383.267	Negative charged surface: 293.089	Volume: 364.875
Hydrophobic surface: 498.845	Hydrophilic surface: 177.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.