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MMsINC code: MMs02681205

Type: Ionized
Formula: C₁₇H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCC(CC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H23N3O2S/c1-14-7-11-20(12-8-14)13-10-19-23(21,22)16-6-2-4-15-5-3-9-18-17(15)16/h2-6,9,14,19H,7-8,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9342 kcal/mol

Physical Properties
Molecular Weight: 334.464 g/mol	logS: -2.95427	SlogP: 0.8279	Reactive groups: 0

Topological Properties
Globularity: 0.0754754	Sterimol/B1: 3.26928	Sterimol/B2: 4.07751	Sterimol/B3: 4.42911
Sterimol/B4: 6.8331	Sterimol/L: 15.8577

Surface and Volume Properties
Accessible surface: 579.308	Positive charged surface: 388.756	Negative charged surface: 185.264	Volume: 321.625
Hydrophobic surface: 447.342	Hydrophilic surface: 131.966

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

search links for this molecule:

Parent related molecule:

MMs02681204
PUBCHEM-ZINC00423539