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MMsINC code: MMs01490052

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S₂

SMILES:

S(CC(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C21H24N2O5S2/c1-16-2-5-18(6-3-16)30(25,26)23-10-8-22(9-11-23)21(24)15-29-17-4-7-19-20(14-17)28-13-12-27-19/h2-7,14H,8-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.993 kcal/mol

Physical Properties
Molecular Weight: 448.564 g/mol	logS: -5.05312	SlogP: 2.39142	Reactive groups: 0

Topological Properties
Globularity: 0.0429659	Sterimol/B1: 2.44334	Sterimol/B2: 2.52988	Sterimol/B3: 5.7226
Sterimol/B4: 8.3218	Sterimol/L: 21.5858

Surface and Volume Properties
Accessible surface: 712.909	Positive charged surface: 450.81	Negative charged surface: 262.099	Volume: 396.75
Hydrophobic surface: 573.071	Hydrophilic surface: 139.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.