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MMsINC code: MMs00850414

Type: Ionized
Formula: C₁₆H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(NCC1[NH+](CCC1)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C16H21N3O2S/c1-2-19-11-5-8-14(19)12-18-22(20,21)15-9-3-6-13-7-4-10-17-16(13)15/h3-4,6-7,9-10,14,18H,2,5,8,11-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.842 kcal/mol

Physical Properties
Molecular Weight: 320.437 g/mol	logS: -2.56449	SlogP: 0.5803	Reactive groups: 0

Topological Properties
Globularity: 0.132747	Sterimol/B1: 2.46702	Sterimol/B2: 2.50984	Sterimol/B3: 5.12698
Sterimol/B4: 8.25055	Sterimol/L: 13.4338

Surface and Volume Properties
Accessible surface: 552.583	Positive charged surface: 363.019	Negative charged surface: 184.156	Volume: 305
Hydrophobic surface: 431.91	Hydrophilic surface: 120.673

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:

MMs00850413
CHEMDIV-ZINC00423517