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MMsINC code: MMs02474052

Type: Ionized
Formula: C₂₄H₄₀N₃O₂S+

SMILES:

S(=O)(=O)(NCCCCCCCCCCCC[NH3+])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C24H39N3O2S/c1-27(2)23-17-13-16-22-21(23)15-14-18-24(22)30(28,29)26-20-12-10-8-6-4-3-5-7-9-11-19-25/h13-18,26H,3-12,19-20,25H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2533 kcal/mol

Physical Properties
Molecular Weight: 434.669 g/mol	logS: -6.59352	SlogP: 4.327	Reactive groups: 0

Topological Properties
Globularity: 0.0346422	Sterimol/B1: 2.31466	Sterimol/B2: 4.95316	Sterimol/B3: 5.23126
Sterimol/B4: 9.55572	Sterimol/L: 25.5145

Surface and Volume Properties
Accessible surface: 839.19	Positive charged surface: 662.808	Negative charged surface: 169.496	Volume: 458.5
Hydrophobic surface: 678.37	Hydrophilic surface: 160.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02474051
NCID-ZINC05549691