MMsINC Database Search


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MMsINC code: MMs01238819

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccc(cc2)C(=O)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.48 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.3461	SlogP: 2.47082	Reactive groups: 0

Topological Properties
Globularity: 0.0343623	Sterimol/B1: 2.11842	Sterimol/B2: 2.17599	Sterimol/B3: 5.02969
Sterimol/B4: 9.70534	Sterimol/L: 18.4788

Surface and Volume Properties
Accessible surface: 648.323	Positive charged surface: 398.738	Negative charged surface: 249.584	Volume: 363.5
Hydrophobic surface: 516.665	Hydrophilic surface: 131.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.