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MMsINC code: MMs03466370

Type: Ionized
Formula: C₂₀H₂₇N₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C20H26N4O2S/c1-4-24(5-2)14-13-20-21-18-15-16(11-12-19(18)23(20)3)22-27(25,26)17-9-7-6-8-10-17/h6-12,15,22H,4-5,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2808 kcal/mol

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -3.7552	SlogP: 2.20047	Reactive groups: 0

Topological Properties
Globularity: 0.0868164	Sterimol/B1: 2.60384	Sterimol/B2: 4.15192	Sterimol/B3: 4.71068
Sterimol/B4: 8.16783	Sterimol/L: 17.4623

Surface and Volume Properties
Accessible surface: 674.834	Positive charged surface: 453.469	Negative charged surface: 221.366	Volume: 381.75
Hydrophobic surface: 517.856	Hydrophilic surface: 156.978

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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Parent related molecule:

MMs03466369
PUBCHEM-ZINC05966569