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MMsINC code: MMs03891594

Type: Ionized
Formula: C₁₇H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCCC1)c1ccc(cc1)CCCC

InChI:

InChI=1/C17H28N2O2S/c1-2-3-7-16-8-10-17(11-9-16)22(20,21)18-12-15-19-13-5-4-6-14-19/h8-11,18H,2-7,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5775 kcal/mol

Physical Properties
Molecular Weight: 325.497 g/mol	logS: -3.87009	SlogP: 1.37627	Reactive groups: 0

Topological Properties
Globularity: 0.0403498	Sterimol/B1: 3.56662	Sterimol/B2: 3.61775	Sterimol/B3: 3.84862
Sterimol/B4: 6.75272	Sterimol/L: 19.5163

Surface and Volume Properties
Accessible surface: 627.96	Positive charged surface: 458.377	Negative charged surface: 169.583	Volume: 335.125
Hydrophobic surface: 503.661	Hydrophilic surface: 124.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03891593
PUBCHEM-ZINC06890851