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MMsINC code: MMs00411661

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCOCC1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O5S/c1-17-3-9-21(10-4-17)29(25,26)23(18-5-7-20(27-2)8-6-18)16-19(24)15-22-11-13-28-14-12-22/h3-10,19,24H,11-16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.708 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -3.63343	SlogP: 1.89202	Reactive groups: 0

Topological Properties
Globularity: 0.0613498	Sterimol/B1: 2.38452	Sterimol/B2: 2.7915	Sterimol/B3: 5.48279
Sterimol/B4: 11.0696	Sterimol/L: 17.3372

Surface and Volume Properties
Accessible surface: 682.45	Positive charged surface: 471.298	Negative charged surface: 211.152	Volume: 393.375
Hydrophobic surface: 586.474	Hydrophilic surface: 95.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00411662
ASINEX-ZINC04951847