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MMsINC code: MMs01666616

Type: Ionized
Formula: C₁₈H₃₁N₄O₄S+

SMILES:

S(=O)(=O)(NCCC[NH+](C)C)c1cc([N+](=O)[O-])c(NC2CCCCCC2)cc1

InChI:

InChI=1/C18H30N4O4S/c1-21(2)13-7-12-19-27(25,26)16-10-11-17(18(14-16)22(23)24)20-15-8-5-3-4-6-9-15/h10-11,14-15,19-20H,3-9,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5345 kcal/mol

Physical Properties
Molecular Weight: 399.536 g/mol	logS: -3.87118	SlogP: 1.5424	Reactive groups: 0

Topological Properties
Globularity: 0.0602137	Sterimol/B1: 2.40877	Sterimol/B2: 2.80781	Sterimol/B3: 5.81292
Sterimol/B4: 7.60686	Sterimol/L: 19.6794

Surface and Volume Properties
Accessible surface: 689.428	Positive charged surface: 491.211	Negative charged surface: 198.217	Volume: 381.75
Hydrophobic surface: 474.634	Hydrophilic surface: 214.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01666615
ENAMINE-ZINC06510165