MMsINC Database Search


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MMsINC code: MMs01467984

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCCC(OCC(=O)NC(C)c1ccccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O5S/c1-15-8-10-18(11-9-15)28(25,26)21-13-12-20(24)27-14-19(23)22-16(2)17-6-4-3-5-7-17/h3-11,16,21H,12-14H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7851 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.25455	SlogP: 2.17952	Reactive groups: 1

Topological Properties
Globularity: 0.0397872	Sterimol/B1: 2.31773	Sterimol/B2: 3.57201	Sterimol/B3: 5.06766
Sterimol/B4: 8.00991	Sterimol/L: 21.499

Surface and Volume Properties
Accessible surface: 722.315	Positive charged surface: 415.138	Negative charged surface: 307.177	Volume: 376.125
Hydrophobic surface: 541.412	Hydrophilic surface: 180.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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.