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MMsINC code: MMs02681207

Type: Ionized
Formula: C₁₇H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCCC1C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H23N3O2S/c1-14-6-2-3-12-20(14)13-11-19-23(21,22)16-9-4-7-15-8-5-10-18-17(15)16/h4-5,7-10,14,19H,2-3,6,11-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8383 kcal/mol

Physical Properties
Molecular Weight: 334.464 g/mol	logS: -2.76626	SlogP: 0.9704	Reactive groups: 0

Topological Properties
Globularity: 0.110685	Sterimol/B1: 2.3535	Sterimol/B2: 3.04498	Sterimol/B3: 6.01752
Sterimol/B4: 7.64633	Sterimol/L: 14.4152

Surface and Volume Properties
Accessible surface: 573.948	Positive charged surface: 379.179	Negative charged surface: 189.354	Volume: 324.5
Hydrophobic surface: 451.469	Hydrophilic surface: 122.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02681206
PUBCHEM-ZINC00423540