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MMsINC code: MMs01672660

Type: Ionized
Formula: C₁₉H₂₉N₂O₅S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC1OCCCC1)c1cc2OCCCOc2cc1

InChI:

InChI=1/C19H28N2O5S/c22-27(23,17-5-6-18-19(14-17)26-13-3-12-25-18)21-9-7-20(8-10-21)15-16-4-1-2-11-24-16/h5-6,14,16H,1-4,7-13,15H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3551 kcal/mol

Physical Properties
Molecular Weight: 397.516 g/mol	logS: -2.66894	SlogP: 0.3062	Reactive groups: 0

Topological Properties
Globularity: 0.104222	Sterimol/B1: 2.99691	Sterimol/B2: 4.43449	Sterimol/B3: 5.30501
Sterimol/B4: 7.40723	Sterimol/L: 15.9791

Surface and Volume Properties
Accessible surface: 644.505	Positive charged surface: 497.313	Negative charged surface: 147.192	Volume: 369.125
Hydrophobic surface: 537.757	Hydrophilic surface: 106.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01672659
ENAMINE-ZINC06552848