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MMsINC code: MMs00366133

Type: Ionized
Formula: C₁₉H₂₄N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccc(cc1)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H23N3O4S/c1-2-16-3-5-17(6-4-16)15-20-11-13-21(14-12-20)27(25,26)19-9-7-18(8-10-19)22(23)24/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6068 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -4.86805	SlogP: 1.51297	Reactive groups: 0

Topological Properties
Globularity: 0.101918	Sterimol/B1: 3.73085	Sterimol/B2: 4.63893	Sterimol/B3: 5.38582
Sterimol/B4: 6.14526	Sterimol/L: 16.6054

Surface and Volume Properties
Accessible surface: 633.655	Positive charged surface: 369.801	Negative charged surface: 263.854	Volume: 363.875
Hydrophobic surface: 448.338	Hydrophilic surface: 185.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00366132
ASINEX-ZINC04725264