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MMsINC code: MMs01287871

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C[NH+]2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H25N3O3S/c21-27(25,26)19-8-6-18(7-9-19)22-20(24)15-23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,22,24)(H2,21,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7165 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -4.45861	SlogP: 0.81007	Reactive groups: 0

Topological Properties
Globularity: 0.0469033	Sterimol/B1: 2.76032	Sterimol/B2: 2.84536	Sterimol/B3: 4.68175
Sterimol/B4: 7.56854	Sterimol/L: 20.2852

Surface and Volume Properties
Accessible surface: 676.362	Positive charged surface: 423.505	Negative charged surface: 252.857	Volume: 373.25
Hydrophobic surface: 485.626	Hydrophilic surface: 190.736

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

MMs01287872
ENAMINE-ZINC02840804