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MMsINC code: MMs01318311

Type: Neutral
Formula: C₁₇H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C17H21N3O3S/c1-20(2)13-12-18-17(21)14-8-10-16(11-9-14)24(22,23)19-15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8771 kcal/mol

Physical Properties
Molecular Weight: 348.447 g/mol	logS: -3.06635	SlogP: 0.3617	Reactive groups: 0

Topological Properties
Globularity: 0.0801587	Sterimol/B1: 3.64313	Sterimol/B2: 3.7908	Sterimol/B3: 3.96341
Sterimol/B4: 7.02997	Sterimol/L: 15.9021

Surface and Volume Properties
Accessible surface: 611.469	Positive charged surface: 415.923	Negative charged surface: 195.545	Volume: 332.875
Hydrophobic surface: 423.669	Hydrophilic surface: 187.8

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

MMs01318312
ENAMINE-ZINC03229548