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MMsINC code: MMs00927178

Type: Ionized
Formula: C₂₂H₃₄N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C1CCCCC1)c1cc2CCCN(c2cc1)C(=O)CC

InChI:

InChI=1/C22H33N3O3S/c1-2-22(26)25-12-6-7-18-17-20(10-11-21(18)25)29(27,28)24-15-13-23(14-16-24)19-8-4-3-5-9-19/h10-11,17,19H,2-9,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1832 kcal/mol

Physical Properties
Molecular Weight: 420.598 g/mol	logS: -3.48279	SlogP: 1.59767	Reactive groups: 0

Topological Properties
Globularity: 0.0716568	Sterimol/B1: 2.39593	Sterimol/B2: 4.37699	Sterimol/B3: 5.19812
Sterimol/B4: 7.78681	Sterimol/L: 20.4634

Surface and Volume Properties
Accessible surface: 698.992	Positive charged surface: 521.934	Negative charged surface: 177.058	Volume: 413.25
Hydrophobic surface: 571.497	Hydrophilic surface: 127.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00927177
CHEMDIV-ZINC04111367