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MMsINC code: MMs00877962

Type: Ionized
Formula: C₁₉H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C1CCCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H25N3O2S/c23-25(24,18-10-4-6-16-7-5-11-20-19(16)18)22-14-12-21(13-15-22)17-8-2-1-3-9-17/h4-7,10-11,17H,1-3,8-9,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1362 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -3.38046	SlogP: 1.4567	Reactive groups: 0

Topological Properties
Globularity: 0.118055	Sterimol/B1: 2.58764	Sterimol/B2: 3.07538	Sterimol/B3: 6.03373
Sterimol/B4: 7.2399	Sterimol/L: 16.0056

Surface and Volume Properties
Accessible surface: 589.72	Positive charged surface: 416.671	Negative charged surface: 168.748	Volume: 349.5
Hydrophobic surface: 508.34	Hydrophilic surface: 81.38

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00877961
CHEMDIV-ZINC02465215