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MMsINC code: MMs01464098

Type: Neutral
Formula: C₂₁H₃₄N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC1([NH+]2CCCCC2)CCCCC1

InChI:

InChI=1/C21H33N3O3S/c1-23(2)28(26,27)19-11-9-18(10-12-19)20(25)22-17-21(13-5-3-6-14-21)24-15-7-4-8-16-24/h9-12H,3-8,13-17H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.521 kcal/mol

Physical Properties
Molecular Weight: 408.587 g/mol	logS: -3.54336	SlogP: 1.4384	Reactive groups: 0

Topological Properties
Globularity: 0.104025	Sterimol/B1: 2.47853	Sterimol/B2: 4.73359	Sterimol/B3: 5.43259
Sterimol/B4: 7.30817	Sterimol/L: 15.9429

Surface and Volume Properties
Accessible surface: 657.94	Positive charged surface: 504.178	Negative charged surface: 153.762	Volume: 404.25
Hydrophobic surface: 567.371	Hydrophilic surface: 90.569

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

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

MMs01464099
ENAMINE-ZINC03477349