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MMsINC code: MMs00850413

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCC1N(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/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6758 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -2.58888	SlogP: 1.9974	Reactive groups: 0

Topological Properties
Globularity: 0.09623	Sterimol/B1: 2.37808	Sterimol/B2: 2.89597	Sterimol/B3: 4.43356
Sterimol/B4: 8.38928	Sterimol/L: 13.4266

Surface and Volume Properties
Accessible surface: 532.157	Positive charged surface: 339.859	Negative charged surface: 186.89	Volume: 298.75
Hydrophobic surface: 426.748	Hydrophilic surface: 105.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00850414
CHEMDIV-ZINC00423517