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MMsINC code: MMs00985669

Type: Ionized
Formula: C₂₀H₃₀N₃O₄S+

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H29N3O4S/c1-5-23(6-2)12-11-21-19(24)14-28(25,26)13-18-16(4)27-20(22-18)17-10-8-7-9-15(17)3/h7-10H,5-6,11-14H2,1-4H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0327 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -4.61052	SlogP: 1.18054	Reactive groups: 0

Topological Properties
Globularity: 0.0622737	Sterimol/B1: 2.25498	Sterimol/B2: 4.00584	Sterimol/B3: 4.58008
Sterimol/B4: 8.58851	Sterimol/L: 20.0319

Surface and Volume Properties
Accessible surface: 734.84	Positive charged surface: 494.898	Negative charged surface: 239.942	Volume: 399.875
Hydrophobic surface: 577.684	Hydrophilic surface: 157.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00985668
CHEMDIV-ZINC05058474