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MMsINC code: MMs03049833

Type: Ionized
Formula: C₂₁H₃₂N₂O₂S+2

SMILES:

s1ccc(C)c1C1[NH2+]CCc2c1cc(OCC[NH+](CC)CC)c(OC)c2

InChI:

InChI=1/C21H30N2O2S/c1-5-23(6-2)10-11-25-19-14-17-16(13-18(19)24-4)7-9-22-20(17)21-15(3)8-12-26-21/h8,12-14,20,22H,5-7,9-11H2,1-4H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.72 kcal/mol

Physical Properties
Molecular Weight: 376.565 g/mol	logS: -3.64858	SlogP: 1.67299	Reactive groups: 0

Topological Properties
Globularity: 0.106145	Sterimol/B1: 2.53718	Sterimol/B2: 4.35555	Sterimol/B3: 5.82226
Sterimol/B4: 6.92375	Sterimol/L: 15.0393

Surface and Volume Properties
Accessible surface: 640.371	Positive charged surface: 474.348	Negative charged surface: 166.023	Volume: 391.125
Hydrophobic surface: 544.157	Hydrophilic surface: 96.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs03049832
PUBCHEM-ZINC03703061