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MMsINC code: MMs02533210

Type: Ionized
Formula: C₂₀H₃₃N₂O₄S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OC1CCCCC1C[NH+](C)C)=O

InChI:

InChI=1/C20H32N2O4S/c1-5-22(6-2)27(24,25)18-13-11-16(12-14-18)20(23)26-19-10-8-7-9-17(19)15-21(3)4/h11-14,17,19H,5-10,15H2,1-4H3/p+1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3666 kcal/mol

Physical Properties
Molecular Weight: 397.56 g/mol	logS: -3.55379	SlogP: 1.5772	Reactive groups: 0

Topological Properties
Globularity: 0.0777574	Sterimol/B1: 3.43236	Sterimol/B2: 3.92117	Sterimol/B3: 4.70305
Sterimol/B4: 7.83107	Sterimol/L: 17.5582

Surface and Volume Properties
Accessible surface: 681.633	Positive charged surface: 495.769	Negative charged surface: 185.864	Volume: 397.75
Hydrophobic surface: 503.971	Hydrophilic surface: 177.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02533209
NIH-ZINC04195290