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MMsINC code: MMs00196566

Type: Neutral
Formula: C₂₀H₃₂N₂O₆S

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)N1CCOCCOCCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H32N2O6S/c1-16(2)19(21-29(24,25)18-6-4-17(3)5-7-18)20(23)22-8-10-26-12-14-28-15-13-27-11-9-22/h4-7,16,19,21H,8-15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.8 kcal/mol

Physical Properties
Molecular Weight: 428.55 g/mol	logS: -3.07087	SlogP: 1.18992	Reactive groups: 0

Topological Properties
Globularity: 0.133109	Sterimol/B1: 3.21386	Sterimol/B2: 3.30285	Sterimol/B3: 5.98107
Sterimol/B4: 8.13548	Sterimol/L: 16.0633

Surface and Volume Properties
Accessible surface: 624.488	Positive charged surface: 439.108	Negative charged surface: 185.38	Volume: 404.625
Hydrophobic surface: 494.51	Hydrophilic surface: 129.978

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: no related molecules available.