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MMsINC code: MMs01298949

Type: Neutral
Formula: C₁₉H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C19H25N3O3S/c1-22(2)13-7-12-20-19(23)17-10-6-11-18(14-17)26(24,25)21-15-16-8-4-3-5-9-16/h3-6,8-11,14,21H,7,12-13,15H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1718 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -3.21216	SlogP: 0.6959	Reactive groups: 0

Topological Properties
Globularity: 0.066178	Sterimol/B1: 2.98039	Sterimol/B2: 3.81993	Sterimol/B3: 5.78801
Sterimol/B4: 6.38879	Sterimol/L: 20.7388

Surface and Volume Properties
Accessible surface: 682.588	Positive charged surface: 460.439	Negative charged surface: 222.149	Volume: 366.5
Hydrophobic surface: 498.725	Hydrophilic surface: 183.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs01298950
ENAMINE-ZINC03184579